GENERAL INFO

Title: Monocrotophos_CONF51_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381958
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 1.477607
P1 O3 1.584691
P1 O4 1.585209
P1 O2 1.609407
O2 C8 1.391474
O3 C12 1.437366
O4 C13 1.438407
O6 C11 1.231538
N7 C11 1.336114
N7 C14 1.444135
N7 H19 1.007189
C8 C9 1.330360
C8 C10 1.487795
C9 C11 1.481931
C9 H15 1.084474
C10 H18 1.092417
C10 H16 1.085605
C10 H17 1.090102
C12 H22 1.088938
C12 H21 1.090378
C12 H20 1.086412
C13 H25 1.089403
C13 H23 1.085900
C13 H24 1.089865
C14 H26 1.086089
C14 H27 1.091161
C14 H28 1.089499

Solvation input

CPCM Dielectric -0.04791697Eh

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 -1047.62555203 Eh
Nuclear Repulsion 1114.82714016 Eh
Electronic Energy -2162.45269219 Eh
One Electron Energy -3652.79519113 Eh
Two Electron Energy 1490.34249894 Eh
Potential Energy -2091.41423242 Eh
Kinetic Energy 1043.78868039 Eh
Virial Ratio 2.00367591
Dispersion correction -0.011009187 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.14657 -5.90273 -1.75616
y 0.69588 -0.63932 0.05656
z 6.28784 -4.56046 1.72738
μ [Debye] 6.26292

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.62555203 Eh
Final Single Point Energy -1047.63656122
CPCM Dielectric -0.04791697 Eh
Nuclear Repulsion 1114.82714016 Eh
Dispersion correction -0.011009187 Eh

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