GENERAL INFO

Title: Monocrotophos_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381996
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 1.607832
P1 O4 1.590939
P1 O5 1.471984
P1 O3 1.582573
O2 C8 1.375794
O3 C12 1.432553
O4 C13 1.435102
O6 C11 1.228673
N7 C14 1.439625
N7 H19 1.007062
N7 C11 1.346318
C8 C9 1.337986
C8 C10 1.485381
C9 H15 1.084856
C9 C11 1.476464
C10 H17 1.091649
C10 H16 1.083230
C10 H18 1.091602
C12 H21 1.090284
C12 H22 1.089870
C12 H20 1.087164
C13 H25 1.089657
C13 H23 1.087535
C13 H24 1.090866
C14 H26 1.091743
C14 H27 1.090309
C14 H28 1.086202

Solvation input

CPCM Dielectric -0.03737531Eh

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 -1047.62879999 Eh
Nuclear Repulsion 1103.39546144 Eh
Electronic Energy -2151.02426143 Eh
One Electron Energy -3630.16621735 Eh
Two Electron Energy 1479.14195592 Eh
Potential Energy -2091.41294239 Eh
Kinetic Energy 1043.78414240 Eh
Virial Ratio 2.00368338
Dispersion correction -0.010433877 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.51965 -6.91625 -0.39660
y -3.13412 3.62059 0.48647
z -5.20135 2.45540 -2.74596
μ [Debye] 7.15967

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.62879999 Eh
Final Single Point Energy -1047.63923386
CPCM Dielectric -0.03737531 Eh
Nuclear Repulsion 1103.39546144 Eh
Dispersion correction -0.010433877 Eh

Report data Creative Commons License
This HTML file Creative Commons License