GENERAL INFO

Title: Monocrotophos_CONF34_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381962
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 1.584173
P1 O5 1.474280
P1 O4 1.580540
P1 O2 1.617193
O2 C8 1.382094
O3 C12 1.436908
O4 C13 1.436211
O6 C11 1.232328
N7 C14 1.444489
N7 H19 1.006662
N7 C11 1.337077
C8 C9 1.333859
C8 C10 1.486629
C9 C11 1.481023
C9 H15 1.084391
C10 H16 1.085453
C10 H18 1.090731
C10 H17 1.092241
C12 H20 1.089570
C12 H21 1.089562
C12 H22 1.086066
C13 H24 1.086116
C13 H25 1.089488
C13 H23 1.089047
C14 H28 1.091396
C14 H26 1.086419
C14 H27 1.089033

Solvation input

CPCM Dielectric -0.05297707Eh

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 -1047.62673267 Eh
Nuclear Repulsion 1122.72549396 Eh
Electronic Energy -2170.35222664 Eh
One Electron Energy -3668.46578907 Eh
Two Electron Energy 1498.11356244 Eh
Potential Energy -2091.39717333 Eh
Kinetic Energy 1043.77044066 Eh
Virial Ratio 2.00369458
Dispersion correction -0.011311351 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.57510 -8.18762 -0.61252
y -3.72277 3.04689 -0.67588
z -7.53165 4.40233 -3.12931
μ [Debye] 8.28509

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.62673267 Eh
Final Single Point Energy -1047.63804402
CPCM Dielectric -0.05297707 Eh
Nuclear Repulsion 1122.72549396 Eh
Dispersion correction -0.011311351 Eh

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