GENERAL INFO

Title: Monocrotophos_CONF40_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381961
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 O4 1.578962
P1 O5 1.473384
P1 O2 1.613525
P1 O3 1.587732
O2 C8 1.388206
O3 C12 1.435308
O4 C13 1.436220
O6 C11 1.232575
N7 H19 1.007011
N7 C11 1.340961
N7 C14 1.441782
C8 C9 1.334998
C8 C10 1.486407
C9 H15 1.084153
C9 C11 1.474623
C10 H18 1.089491
C10 H17 1.084029
C10 H16 1.092913
C12 H22 1.089758
C12 H20 1.089158
C12 H21 1.086349
C13 H24 1.089325
C13 H23 1.086757
C13 H25 1.088838
C14 H26 1.090682
C14 H27 1.088812
C14 H28 1.085793

Solvation input

CPCM Dielectric -0.05179351Eh

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 -1047.62676022 Eh
Nuclear Repulsion 1130.25578333 Eh
Electronic Energy -2177.88254355 Eh
One Electron Energy -3683.48987285 Eh
Two Electron Energy 1505.60732930 Eh
Potential Energy -2091.40347840 Eh
Kinetic Energy 1043.77671818 Eh
Virial Ratio 2.00368857
Dispersion correction -0.012047607 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.58836 -8.66554 0.92282
y -8.94575 7.82638 -1.11938
z -0.50823 1.01927 0.51104
μ [Debye] 3.90955

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.62676022 Eh
Final Single Point Energy -1047.63880783
CPCM Dielectric -0.05179351 Eh
Nuclear Repulsion 1130.25578333 Eh
Dispersion correction -0.012047607 Eh

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