GENERAL INFO

Title: Monocrotophos_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381966
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 1.475783
P1 O3 1.587469
P1 O4 1.580813
P1 O2 1.610097
O2 C8 1.379140
O3 C12 1.437090
O4 C13 1.435330
O6 C11 1.232492
N7 H19 1.006797
N7 C14 1.442744
N7 C11 1.341615
C8 C9 1.337541
C8 C10 1.483984
C9 C11 1.476381
C9 H15 1.083614
C10 H16 1.091627
C10 H17 1.081869
C10 H18 1.092054
C12 H20 1.088815
C12 H22 1.085962
C12 H21 1.089455
C13 H23 1.089153
C13 H24 1.089176
C13 H25 1.086257
C14 H26 1.089545
C14 H28 1.086003
C14 H27 1.091348

Solvation input

CPCM Dielectric -0.04690190Eh

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 -1047.62884845 Eh
Nuclear Repulsion 1121.14784004 Eh
Electronic Energy -2168.77668850 Eh
One Electron Energy -3665.60699258 Eh
Two Electron Energy 1496.83030409 Eh
Potential Energy -2091.40829088 Eh
Kinetic Energy 1043.77944243 Eh
Virial Ratio 2.00368795
Dispersion correction -0.010757526 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.17908 -7.27887 -1.09979
y 0.05902 0.77149 0.83051
z -7.00057 5.24363 -1.75694
μ [Debye] 5.67574

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.62884845 Eh
Final Single Point Energy -1047.63960598
CPCM Dielectric -0.0469019 Eh
Nuclear Repulsion 1121.14784004 Eh
Dispersion correction -0.010757526 Eh

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