GENERAL INFO

Title: 6a_D1_Sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485547
Program: Orca 6.0.1 - RELEASE
Author: Hölter, Niklas
Formula: C7H7OS
Calculation type: Single point
Method: DFT ( M062X )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 2
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C2 1.697586
C2 C3 1.420967
C2 C9 1.415356
C3 H10 1.082399
C3 C4 1.367577
C4 H11 1.082259
C4 C5 1.408432
C5 O6 1.333760
C5 C8 1.403219
O6 C7 1.425755
C7 H12 1.085369
C7 H14 1.090651
C7 H13 1.090608
C8 H15 1.080193
C8 C9 1.376241
C9 H16 1.082473

Solvation input

CPCM Dielectric -0.01349519695620Eh

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 -744.36519382337337 Eh
Nuclear Repulsion 471.95611591504525 Eh
Electronic Energy -1216.30781567450094 Eh
One Electron Energy -1954.47508344603762 Eh
Two Electron Energy 738.16726777153656 Eh
Potential Energy -1486.73913923643158 Eh
Kinetic Energy 742.37394541305832 Eh
Virial Ratio 2.00268227141135

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -10.866108301 8.103721422 -2.762386879
y -1.112367141 0.855328044 -0.257039097
z -2.414823034 1.759885255 -0.654937779
μ [Debye] 7.245592981

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -744.36519382 Eh
Dispersion correction -0.00039648 Eh
Final Single Point Energy -744.3655903 Eh
CPCM Dielectric -0.0134952 Eh
Nuclear Repulsion 471.95611592 Eh
<S^2> 0.769 (expected value: 0.75)

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