GENERAL INFO

Title: Monocrotophos_CONF61_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381957
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 O5 1.475614
P1 O3 1.583335
P1 O2 1.605560
P1 O4 1.589692
O2 C8 1.393527
O3 C12 1.436723
O4 C13 1.435463
O6 C11 1.231179
N7 C14 1.444716
N7 C11 1.336420
N7 H19 1.007288
C8 C9 1.331019
C8 C10 1.485952
C9 C11 1.482950
C9 H15 1.083954
C10 H16 1.085869
C10 H17 1.090914
C10 H18 1.091502
C12 H21 1.089547
C12 H20 1.086064
C12 H22 1.088965
C13 H23 1.089017
C13 H25 1.086187
C13 H24 1.090151
C14 H27 1.086248
C14 H28 1.091129
C14 H26 1.088997

Solvation input

CPCM Dielectric -0.05170254Eh

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 -1047.62564194 Eh
Nuclear Repulsion 1130.91537359 Eh
Electronic Energy -2178.54101553 Eh
One Electron Energy -3684.53580093 Eh
Two Electron Energy 1505.99478540 Eh
Potential Energy -2091.40606819 Eh
Kinetic Energy 1043.78042625 Eh
Virial Ratio 2.00368393
Dispersion correction -0.011494440 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.75963 -8.26706 0.49257
y 5.20857 -2.73219 2.47638
z -5.69715 4.14068 -1.55647
μ [Debye] 7.53920

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.62564194 Eh
Final Single Point Energy -1047.63713638
CPCM Dielectric -0.05170254 Eh
Nuclear Repulsion 1130.91537359 Eh
Dispersion correction -0.011494440 Eh

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