GENERAL INFO

Title: Monocrotophos_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381956
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 1.585370
P1 O5 1.477266
P1 O4 1.584312
P1 O2 1.610012
O2 C8 1.383911
O3 C12 1.436621
O4 C13 1.437165
O6 C11 1.233052
N7 C14 1.442902
N7 H19 1.006942
N7 C11 1.340852
C8 C9 1.335463
C8 C10 1.486806
C9 H15 1.084412
C9 C11 1.475144
C10 H18 1.091431
C10 H16 1.083703
C10 H17 1.090073
C12 H21 1.089960
C12 H20 1.086161
C12 H22 1.088740
C13 H23 1.085998
C13 H25 1.088973
C13 H24 1.089736
C14 H26 1.089710
C14 H27 1.085030
C14 H28 1.089436

Solvation input

CPCM Dielectric -0.04660754Eh

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 -1047.62797607 Eh
Nuclear Repulsion 1103.06525544 Eh
Electronic Energy -2150.69323151 Eh
One Electron Energy -3629.95686281 Eh
Two Electron Energy 1479.26363130 Eh
Potential Energy -2091.41504856 Eh
Kinetic Energy 1043.78707249 Eh
Virial Ratio 2.00367978
Dispersion correction -0.010312809 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.40399 -6.89955 -0.49556
y 0.47145 0.06944 0.54090
z -1.20359 -1.39142 -2.59500
μ [Debye] 6.85447

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.62797607 Eh
Final Single Point Energy -1047.63828888
CPCM Dielectric -0.04660754 Eh
Nuclear Repulsion 1103.06525544 Eh
Dispersion correction -0.010312809 Eh

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