GENERAL INFO

Title: Acephate_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387653
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C4H10NO3PS
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 C9 1.820083
S1 P2 2.077536
P2 O4 1.482116
P2 N6 1.692378
P2 O3 1.594722
O3 C10 1.429789
O5 C7 1.216070
N6 H11 1.013296
N6 C7 1.373923
C7 C8 1.496376
C8 H13 1.091735
C8 H14 1.086482
C8 H12 1.089420
C9 H16 1.086320
C9 H17 1.085677
C9 H15 1.087667
C10 H20 1.089772
C10 H18 1.086670
C10 H19 1.091019

Solvation input

CPCM Dielectric -0.05150999Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1178.62201259 Eh
Nuclear Repulsion 808.10448355 Eh
Electronic Energy -1986.72649614 Eh
One Electron Energy -3229.05491434 Eh
Two Electron Energy 1242.32841820 Eh
Potential Energy -2353.89901500 Eh
Kinetic Energy 1175.27700240 Eh
Virial Ratio 2.00284615
Dispersion correction -0.007146067 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.22413 0.96103 -0.26310
y -0.98776 2.08675 1.09899
z -6.32598 2.85524 -3.47074
μ [Debye] 9.27774

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1178.62201259 Eh
Final Single Point Energy -1178.62915866
CPCM Dielectric -0.05150999 Eh
Nuclear Repulsion 808.10448355 Eh
Dispersion correction -0.007146067 Eh

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