GENERAL INFO

Title: Monocrotophos_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381974
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 1.606816
P1 O4 1.590123
P1 O5 1.474975
P1 O3 1.581687
O2 C8 1.379905
O3 C12 1.436014
O4 C13 1.436857
O6 C11 1.232939
N7 C14 1.441294
N7 H19 1.007385
N7 C11 1.343403
C8 C9 1.337533
C8 C10 1.484715
C9 H15 1.084541
C9 C11 1.474775
C10 H17 1.091106
C10 H16 1.082596
C10 H18 1.091302
C12 H21 1.089528
C12 H22 1.089012
C12 H20 1.086298
C13 H25 1.089483
C13 H23 1.086722
C13 H24 1.090419
C14 H26 1.090900
C14 H27 1.087980
C14 H28 1.085519

Solvation input

CPCM Dielectric -0.04741687Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1047.62720115 Eh
Nuclear Repulsion 1103.27824600 Eh
Electronic Energy -2150.90544715 Eh
One Electron Energy -3630.03568521 Eh
Two Electron Energy 1479.13023806 Eh
Potential Energy -2091.40645643 Eh
Kinetic Energy 1043.77925528 Eh
Virial Ratio 2.00368655
Dispersion correction -0.010447427 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.34766 -6.78140 -0.43373
y -3.03041 3.59434 0.56393
z -5.32660 2.32447 -3.00214
μ [Debye] 7.84217

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.62720115 Eh
Final Single Point Energy -1047.63764858
CPCM Dielectric -0.04741687 Eh
Nuclear Repulsion 1103.278246 Eh
Dispersion correction -0.010447427 Eh

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