GENERAL INFO

Title: Monocrotophos_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381972
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 1.583819
P1 O5 1.475254
P1 O2 1.616431
P1 O4 1.580106
O2 C8 1.378509
O3 C12 1.436055
O4 C13 1.435097
O6 C11 1.232989
N7 C11 1.343580
N7 C14 1.441355
N7 H19 1.007631
C8 C10 1.485127
C8 C9 1.337323
C9 C11 1.474713
C9 H15 1.084496
C10 H17 1.091327
C10 H18 1.082841
C10 H16 1.091079
C12 H20 1.089391
C12 H22 1.085846
C12 H21 1.088948
C13 H25 1.085792
C13 H23 1.089112
C13 H24 1.088988
C14 H27 1.090425
C14 H26 1.085096
C14 H28 1.089040

Solvation input

CPCM Dielectric -0.04856839Eh

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 -1047.62760895 Eh
Nuclear Repulsion 1107.74539394 Eh
Electronic Energy -2155.37300289 Eh
One Electron Energy -3638.81875692 Eh
Two Electron Energy 1483.44575404 Eh
Potential Energy -2091.40839447 Eh
Kinetic Energy 1043.78078553 Eh
Virial Ratio 2.00368547
Dispersion correction -0.010638479 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.73836 -9.47493 0.26343
y -1.53455 1.81211 0.27756
z -6.59937 2.88187 -3.71750
μ [Debye] 9.49907

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.62760895 Eh
Final Single Point Energy -1047.63824743
CPCM Dielectric -0.04856839 Eh
Nuclear Repulsion 1107.74539394 Eh
Dispersion correction -0.010638479 Eh

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