GENERAL INFO

Title: Monocrotophos_CONF61_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381977
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 1.473113
P1 O3 1.585017
P1 O2 1.605996
P1 O4 1.591661
O2 C8 1.388656
O3 C12 1.434045
O4 C13 1.433238
O6 C11 1.226119
N7 C14 1.443119
N7 C11 1.340164
N7 H19 1.007161
C8 C9 1.331373
C8 C10 1.487269
C9 C11 1.485244
C9 H15 1.083927
C10 H16 1.086475
C10 H17 1.091548
C10 H18 1.091973
C12 H21 1.090180
C12 H20 1.086837
C12 H22 1.089734
C13 H23 1.089725
C13 H25 1.086974
C13 H24 1.090889
C14 H27 1.086986
C14 H28 1.092207
C14 H26 1.088854

Solvation input

CPCM Dielectric -0.04083421Eh

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 -1047.62729010 Eh
Nuclear Repulsion 1130.61399246 Eh
Electronic Energy -2178.24128256 Eh
One Electron Energy -3683.90764148 Eh
Two Electron Energy 1505.66635892 Eh
Potential Energy -2091.41190089 Eh
Kinetic Energy 1043.78461079 Eh
Virial Ratio 2.00368149
Dispersion correction -0.011484983 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.65989 -8.25574 0.40415
y 5.17509 -2.90154 2.27354
z -5.59817 4.09433 -1.50384
μ [Debye] 7.00443

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.6272901 Eh
Final Single Point Energy -1047.63877509
CPCM Dielectric -0.04083421 Eh
Nuclear Repulsion 1130.61399246 Eh
Dispersion correction -0.011484983 Eh

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