GENERAL INFO

Title: Omethoate_CONF26_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381929
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C5H12NO4PS
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 P2 2.075915
S1 C8 1.824131
P2 O4 1.590157
P2 O3 1.598523
P2 O5 1.481123
O3 C10 1.438085
O4 C11 1.434605
O6 C9 1.225558
N7 H15 1.007856
N7 C9 1.334075
N7 C12 1.444650
C8 H13 1.091106
C8 H14 1.088573
C8 C9 1.514978
C10 H18 1.086130
C10 H16 1.089928
C10 H17 1.088889
C11 H19 1.086479
C11 H21 1.090216
C11 H20 1.089438
C12 H24 1.086314
C12 H23 1.091797
C12 H22 1.088705

Solvation input

CPCM Dielectric -0.04934138Eh

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 -1293.17575342 Eh
Nuclear Repulsion 1064.05548363 Eh
Electronic Energy -2357.23123706 Eh
One Electron Energy -3896.01440404 Eh
Two Electron Energy 1538.78316699 Eh
Potential Energy -2582.52554475 Eh
Kinetic Energy 1289.34979132 Eh
Virial Ratio 2.00296736
Dispersion correction -0.010639433 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.01228 5.06453 0.05225
y 8.25505 -7.10076 1.15429
z -4.06409 3.99190 -0.07219
μ [Debye] 2.94270

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1293.17575342 Eh
Final Single Point Energy -1293.18639285
CPCM Dielectric -0.04934138 Eh
Nuclear Repulsion 1064.05548363 Eh
Dispersion correction -0.010639433 Eh

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