GENERAL INFO

Title: Monocrotophos_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381995
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 O2 1.605441
P1 O5 1.473389
P1 O4 1.583789
P1 O3 1.591196
O2 C8 1.380534
O3 C12 1.432983
O4 C13 1.434912
O6 C11 1.228099
N7 C14 1.440432
N7 H19 1.007326
N7 C11 1.345516
C8 C9 1.336498
C8 C10 1.485658
C9 H15 1.084599
C9 C11 1.477685
C10 H18 1.090835
C10 H17 1.083372
C10 H16 1.092173
C12 H20 1.086904
C12 H21 1.090690
C12 H22 1.089537
C13 H24 1.086783
C13 H23 1.090249
C13 H25 1.089389
C14 H26 1.089322
C14 H27 1.086006
C14 H28 1.091967

Solvation input

CPCM Dielectric -0.03760833Eh

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 -1047.62852602 Eh
Nuclear Repulsion 1109.51524680 Eh
Electronic Energy -2157.14377282 Eh
One Electron Energy -3642.46389257 Eh
Two Electron Energy 1485.32011976 Eh
Potential Energy -2091.41582028 Eh
Kinetic Energy 1043.78729426 Eh
Virial Ratio 2.00368009
Dispersion correction -0.010642659 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.12712 -6.21223 -0.08510
y -5.35466 5.11432 -0.24034
z -1.88028 1.91331 0.03303
μ [Debye] 0.65347

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.62852602 Eh
Final Single Point Energy -1047.63916868
CPCM Dielectric -0.03760833 Eh
Nuclear Repulsion 1109.5152468 Eh
Dispersion correction -0.010642659 Eh

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