GENERAL INFO

Title: Acephate_CONF20_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387652
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 1.818138
S1 P2 2.068562
P2 O4 1.481866
P2 N6 1.687526
P2 O3 1.597916
O3 C10 1.433699
O5 C7 1.216518
N6 H11 1.013869
N6 C7 1.371305
C7 C8 1.497271
C8 H12 1.089959
C8 H14 1.091313
C8 H13 1.086499
C9 H16 1.086985
C9 H17 1.088229
C9 H15 1.087394
C10 H18 1.090473
C10 H20 1.089623
C10 H19 1.086169

Solvation input

CPCM Dielectric -0.05480815Eh

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 -1178.62564097 Eh
Nuclear Repulsion 812.61087307 Eh
Electronic Energy -1991.23651405 Eh
One Electron Energy -3238.02088177 Eh
Two Electron Energy 1246.78436773 Eh
Potential Energy -2353.90017596 Eh
Kinetic Energy 1175.27453498 Eh
Virial Ratio 2.00285134
Dispersion correction -0.007529586 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.95713 1.42075 0.46362
y -1.21666 0.58745 -0.62921
z -11.07730 6.74976 -4.32753
μ [Debye] 11.17767

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1178.62564097 Eh
Final Single Point Energy -1178.63317056
CPCM Dielectric -0.05480815 Eh
Nuclear Repulsion 812.61087307 Eh
Dispersion correction -0.007529586 Eh

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