GENERAL INFO

Title: Monocrotophos_CONF47_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381981
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 O3 1.592007
P1 O5 1.472511
P1 O2 1.606350
P1 O4 1.582520
O2 C8 1.383478
O3 C12 1.433653
O4 C13 1.432098
O6 C11 1.226738
N7 C14 1.443210
N7 H19 1.006972
N7 C11 1.340142
C8 C9 1.331972
C8 C10 1.489161
C9 H15 1.084457
C9 C11 1.483011
C10 H17 1.092509
C10 H16 1.086249
C10 H18 1.090632
C12 H20 1.090796
C12 H22 1.089787
C12 H21 1.087057
C13 H24 1.087096
C13 H25 1.089844
C13 H23 1.090240
C14 H28 1.092056
C14 H26 1.087001
C14 H27 1.089888

Solvation input

CPCM Dielectric -0.04037023Eh

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 -1047.62740528 Eh
Nuclear Repulsion 1110.83245598 Eh
Electronic Energy -2158.45986126 Eh
One Electron Energy -3644.52968737 Eh
Two Electron Energy 1486.06982611 Eh
Potential Energy -2091.41837705 Eh
Kinetic Energy 1043.79097177 Eh
Virial Ratio 2.00367548
Dispersion correction -0.011093623 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.29526 -5.75269 -1.45742
y 2.30188 -1.39573 0.90615
z -6.74013 4.89731 -1.84281
μ [Debye] 6.40066

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.62740528 Eh
Final Single Point Energy -1047.6384989
CPCM Dielectric -0.04037023 Eh
Nuclear Repulsion 1110.83245598 Eh
Dispersion correction -0.011093623 Eh

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