GENERAL INFO

Title: Monocrotophos_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381970
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 1.475949
P1 O3 1.582886
P1 O2 1.617092
P1 O4 1.579996
O2 C8 1.390371
O3 C12 1.436580
O4 C13 1.435708
O6 C11 1.231930
N7 H19 1.006963
N7 C14 1.442499
N7 C11 1.341058
C8 C9 1.334377
C8 C10 1.482595
C9 C11 1.476210
C9 H15 1.083475
C10 H18 1.091479
C10 H17 1.082561
C10 H16 1.092657
C12 H20 1.088994
C12 H22 1.089062
C12 H21 1.085931
C13 H24 1.086030
C13 H25 1.089297
C13 H23 1.088465
C14 H28 1.088544
C14 H27 1.085300
C14 H26 1.090682

Solvation input

CPCM Dielectric -0.04828565Eh

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 -1047.62874994 Eh
Nuclear Repulsion 1118.79791027 Eh
Electronic Energy -2166.42666021 Eh
One Electron Energy -3661.21246878 Eh
Two Electron Energy 1494.78580857 Eh
Potential Energy -2091.42090805 Eh
Kinetic Energy 1043.79215812 Eh
Virial Ratio 2.00367563
Dispersion correction -0.010946651 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.51825 -6.58912 -1.07087
y -2.45511 2.92820 0.47309
z -2.85366 0.95446 -1.89920
μ [Debye] 5.67084

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.62874994 Eh
Final Single Point Energy -1047.63969659
CPCM Dielectric -0.04828565 Eh
Nuclear Repulsion 1118.79791027 Eh
Dispersion correction -0.010946651 Eh

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