GENERAL INFO

Title: Monocrotophos_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381991
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 1.589068
P1 O5 1.474614
P1 O4 1.585085
P1 O2 1.608720
O2 C8 1.385403
O3 C12 1.432862
O4 C13 1.435594
O6 C11 1.227909
N7 H19 1.006924
N7 C14 1.441330
N7 C11 1.343752
C8 C10 1.483397
C8 C9 1.334854
C9 C11 1.479227
C9 H15 1.084894
C10 H18 1.092502
C10 H17 1.083231
C10 H16 1.093046
C12 H22 1.091247
C12 H21 1.087057
C12 H20 1.090365
C13 H24 1.090601
C13 H25 1.086884
C13 H23 1.090361
C14 H27 1.091057
C14 H26 1.087206
C14 H28 1.092379

Solvation input

CPCM Dielectric -0.03795073Eh

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 -1047.62944945 Eh
Nuclear Repulsion 1113.24248102 Eh
Electronic Energy -2160.87193048 Eh
One Electron Energy -3650.07833760 Eh
Two Electron Energy 1489.20640712 Eh
Potential Energy -2091.40930307 Eh
Kinetic Energy 1043.77985361 Eh
Virial Ratio 2.00368813
Dispersion correction -0.010485322 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.84972 -6.90756 -1.05784
y 3.49400 -1.64139 1.85261
z 0.12564 -1.09842 -0.97277
μ [Debye] 5.95967

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.62944945 Eh
Final Single Point Energy -1047.63993477
CPCM Dielectric -0.03795073 Eh
Nuclear Repulsion 1113.24248102 Eh
Dispersion correction -0.010485322 Eh

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