GENERAL INFO

Title: acibenzolarS-methyl_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400650
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H6N2OS2
Calculation type: Single point
Method: DFT ( wb97x-d3 )

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 N5 1.705634
S1 C7 1.706236
S2 C12 1.756350
S2 C13 1.805234
O3 C12 1.211310
N4 C8 1.374767
N4 N5 1.251657
C6 C12 1.477972
C6 C9 1.384812
C6 C7 1.399439
C7 C8 1.396354
C8 C10 1.395218
C9 H14 1.082673
C9 C11 1.399558
C10 C11 1.377427
C10 H15 1.081713
C11 H16 1.080914
C13 H19 1.087344
C13 H17 1.087610
C13 H18 1.087340

Solvation input

CPCM Dielectric -0.01600219Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1289.62308008 Eh
Nuclear Repulsion 950.49092481 Eh
Electronic Energy -2240.11400490 Eh
One Electron Energy -3657.82206380 Eh
Two Electron Energy 1417.70805890 Eh
Potential Energy -2575.91027016 Eh
Kinetic Energy 1286.28719007 Eh
Virial Ratio 2.00259343
Dispersion correction -0.006449983 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.02781 -7.94462 2.08319
y -5.12265 3.28475 -1.83790
z 0.00125 -0.00080 0.00045
μ [Debye] 7.06123

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1289.62308008 Eh
Final Single Point Energy -1289.62953007
CPCM Dielectric -0.01600219 Eh
Nuclear Repulsion 950.49092481 Eh
Dispersion correction -0.006449983 Eh

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