GENERAL INFO

Title: Monocrotophos_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381971
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 1.583829
P1 O5 1.475216
P1 O2 1.615625
P1 O4 1.579609
O2 C8 1.381785
O3 C12 1.436387
O4 C13 1.435713
O6 C11 1.232859
N7 C14 1.442402
N7 H19 1.007122
N7 C11 1.341009
C8 C10 1.486271
C8 C9 1.335154
C9 H15 1.084393
C9 C11 1.475752
C10 H18 1.091830
C10 H16 1.083741
C10 H17 1.091039
C12 H20 1.089446
C12 H22 1.086004
C12 H21 1.089528
C13 H23 1.089473
C13 H24 1.088943
C13 H25 1.086144
C14 H27 1.090993
C14 H28 1.085547
C14 H26 1.089102

Solvation input

CPCM Dielectric -0.05141169Eh

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 -1047.62898006 Eh
Nuclear Repulsion 1109.33601419 Eh
Electronic Energy -2156.96499425 Eh
One Electron Energy -3642.09665880 Eh
Two Electron Energy 1485.13166455 Eh
Potential Energy -2091.40599972 Eh
Kinetic Energy 1043.77701966 Eh
Virial Ratio 2.00369041
Dispersion correction -0.010818967 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.50198 -9.30980 0.19218
y -2.16072 2.04745 -0.11327
z -6.81296 2.84908 -3.96388
μ [Debye] 10.09133

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.62898006 Eh
Final Single Point Energy -1047.63979902
CPCM Dielectric -0.05141169 Eh
Nuclear Repulsion 1109.33601419 Eh
Dispersion correction -0.010818967 Eh

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