GENERAL INFO

Title: Monocrotophos_CONF40_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381984
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 O4 1.579647
P1 O5 1.471190
P1 O2 1.615398
P1 O3 1.589832
O2 C8 1.383632
O3 C12 1.433006
O4 C13 1.434196
O6 C11 1.228445
N7 H19 1.006716
N7 C11 1.343289
N7 C14 1.441396
C8 C9 1.335511
C8 C10 1.485908
C9 H15 1.084596
C9 C11 1.477466
C10 H18 1.090656
C10 H17 1.083919
C10 H16 1.093204
C12 H22 1.090463
C12 H20 1.089494
C12 H21 1.086947
C13 H24 1.089506
C13 H23 1.087239
C13 H25 1.089212
C14 H26 1.091823
C14 H27 1.090165
C14 H28 1.086784

Solvation input

CPCM Dielectric -0.04071685Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1047.62778031 Eh
Nuclear Repulsion 1130.41045504 Eh
Electronic Energy -2178.03823535 Eh
One Electron Energy -3683.75967171 Eh
Two Electron Energy 1505.72143636 Eh
Potential Energy -2091.40441049 Eh
Kinetic Energy 1043.77663017 Eh
Virial Ratio 2.00368963
Dispersion correction -0.012016159 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.37540 -8.57986 0.79554
y -8.82643 7.77794 -1.04849
z -0.43015 0.87822 0.44807
μ [Debye] 3.53390

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.62778031 Eh
Final Single Point Energy -1047.63979647
CPCM Dielectric -0.04071685 Eh
Nuclear Repulsion 1130.41045504 Eh
Dispersion correction -0.012016159 Eh

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