GENERAL INFO

Title: 5a_S0_Sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485545
Program: Orca 6.0.1 - RELEASE
Author: Hölter, Niklas
Formula: C7H8OS
Calculation type: Single point
Method: DFT ( M062X )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 H10 1.337245
S1 C2 1.770144
C2 C9 1.388471
C2 C3 1.395571
C3 C4 1.382000
C3 H11 1.082951
C4 H12 1.082692
C4 C5 1.395489
C5 O6 1.357527
C5 C8 1.391213
O6 C7 1.417953
C7 H14 1.092299
C7 H15 1.092289
C7 H13 1.086349
C8 H16 1.080459
C8 C9 1.391386
C9 H17 1.083550

Solvation input

CPCM Dielectric -0.01141297739078Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
S 2.1600
C 2.0400
O 1.8240
H 1.3200

Total SCF energy

Value Units
Total Energy -744.99277346164649 Eh
Nuclear Repulsion 483.59428736672675 Eh
Electronic Energy -1228.57564860887078 Eh
One Electron Energy -1978.82245852789219 Eh
Two Electron Energy 750.24680991902153 Eh
Potential Energy -1487.96176359400101 Eh
Kinetic Energy 742.96899013235452 Eh
Virial Ratio 2.00272391359016

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 8.016626438 -7.312431041 0.704195397
y 0.099947308 -0.143568292 -0.043620983
z -0.391584444 0.406666461 0.015082016
μ [Debye] 1.793762921

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -744.99277346 Eh
Dispersion correction -0.00044874 Eh
Final Single Point Energy -744.9932222 Eh
CPCM Dielectric -0.01141298 Eh
Nuclear Repulsion 483.59428737 Eh

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