GENERAL INFO

Title: Monocrotophos_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381969
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 1.475010
P1 O3 1.583741
P1 O2 1.614723
P1 O4 1.579948
O2 C8 1.388974
O3 C12 1.437237
O4 C13 1.435773
O6 C11 1.232108
N7 H19 1.007138
N7 C14 1.442365
N7 C11 1.341250
C8 C9 1.334139
C8 C10 1.483200
C9 H15 1.084307
C9 C11 1.476652
C10 H17 1.091814
C10 H16 1.082848
C10 H18 1.092566
C12 H20 1.089645
C12 H22 1.089295
C12 H21 1.086087
C13 H25 1.086345
C13 H23 1.089464
C13 H24 1.088941
C14 H28 1.086140
C14 H27 1.091352
C14 H26 1.088988

Solvation input

CPCM Dielectric -0.05012100Eh

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 -1047.62909320 Eh
Nuclear Repulsion 1117.03466446 Eh
Electronic Energy -2164.66375765 Eh
One Electron Energy -3657.57107042 Eh
Two Electron Energy 1492.90731277 Eh
Potential Energy -2091.41156605 Eh
Kinetic Energy 1043.78247286 Eh
Virial Ratio 2.00368527
Dispersion correction -0.011012251 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.70702 -7.45017 -0.74315
y -2.24766 2.79534 0.54768
z -4.31979 1.98420 -2.33558
μ [Debye] 6.38349

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.6290932 Eh
Final Single Point Energy -1047.64010545
CPCM Dielectric -0.050121 Eh
Nuclear Repulsion 1117.03466446 Eh
Dispersion correction -0.011012251 Eh

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