GENERAL INFO

Title: Electric field cis
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/373
Program: Orca 6.1.0 - RELEASE
Author: Leitherer, Susanne
Formula: C14H14N2S2
Calculation type: Geometry optimization
Method: DFT ( CAM-B3LYP )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 S2 1.806183
C1 H19 1.089350
C1 H20 1.089046
C1 H21 1.089391
S2 C3 1.772219
C3 C18 1.397027
C3 C4 1.391761
C4 C5 1.386770
C4 H22 1.080943
C5 C6 1.388522
C5 H23 1.082129
C6 N7 1.431604
C6 C17 1.392382
N7 N8 1.236316
N8 C9 1.432192
C9 C16 1.394475
C9 C10 1.386877
C10 C11 1.386877
C10 H24 1.083112
C11 H25 1.080933
C11 C12 1.391297
C12 C15 1.397510
C12 S13 1.772279
S13 C14 1.806259
C14 H28 1.089039
C14 H27 1.089374
C14 H26 1.089348
C15 H29 1.083753
C15 C16 1.379808
C16 H30 1.081912
C17 H31 1.083016
C17 C18 1.379943
C18 H32 1.083707

Total SCF energy

Value Units
Total Energy -1447.56259549096035 Eh
Nuclear Repulsion 1409.10379801176123 Eh
Electronic Energy -2856.66642726081318 Eh
One Electron Energy -4780.76947303909037 Eh
Two Electron Energy 1924.10304577827719 Eh
Potential Energy -2891.71672807405139 Eh
Kinetic Energy 1444.15413258309081 Eh
Virial Ratio 2.00236017945105

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.652054602 -0.628699715 0.023354887
y -2.111111428 2.016268720 -0.094842709
z -10.960809556 9.380987542 -1.579822014
μ [Debye] 4.023256109

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1447.56259549 Eh
Final Single Point Energy -1447.56392699 Eh
Nuclear Repulsion 1409.10379801 Eh

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