GENERAL INFO

Title: Monocrotophos_CONF41_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381983
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H14NO5P
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
P1 O5 1.474001
P1 O3 1.584882
P1 O2 1.612102
P1 O4 1.586072
O2 C8 1.379167
O3 C12 1.434553
O4 C13 1.433470
O6 C11 1.226523
N7 C11 1.340581
N7 C14 1.442763
N7 H19 1.006944
C8 C10 1.487717
C8 C9 1.332973
C9 C11 1.483179
C9 H15 1.084504
C10 H18 1.085931
C10 H17 1.092442
C10 H16 1.091506
C12 H22 1.090491
C12 H20 1.086735
C12 H21 1.089706
C13 H24 1.086980
C13 H23 1.090884
C13 H25 1.089578
C14 H27 1.092054
C14 H28 1.089325
C14 H26 1.086945

Solvation input

CPCM Dielectric -0.03982970Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1047.62787707 Eh
Nuclear Repulsion 1117.71325982 Eh
Electronic Energy -2165.34113688 Eh
One Electron Energy -3658.68399406 Eh
Two Electron Energy 1493.34285718 Eh
Potential Energy -2091.42357146 Eh
Kinetic Energy 1043.79569439 Eh
Virial Ratio 2.00367139
Dispersion correction -0.010853614 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.91985 -6.34824 -1.42839
y -3.08474 1.90925 -1.17550
z 6.47345 -4.60047 1.87298
μ [Debye] 6.69133

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.62787707 Eh
Final Single Point Energy -1047.63873068
CPCM Dielectric -0.0398297 Eh
Nuclear Repulsion 1117.71325982 Eh
Dispersion correction -0.010853614 Eh

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