GENERAL INFO

Title: Monocrotophos_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381993
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 1.472536
P1 O3 1.585097
P1 O2 1.618472
P1 O4 1.581032
O2 C8 1.386098
O3 C12 1.434477
O4 C13 1.432484
O6 C11 1.227932
N7 H19 1.006662
N7 C14 1.440754
N7 C11 1.344021
C8 C9 1.334645
C8 C10 1.483735
C9 C11 1.478046
C9 H15 1.083939
C10 H18 1.092237
C10 H17 1.083126
C10 H16 1.093071
C12 H20 1.089659
C12 H22 1.090191
C12 H21 1.086658
C13 H24 1.086923
C13 H25 1.090162
C13 H23 1.089323
C14 H28 1.088923
C14 H27 1.086145
C14 H26 1.091388

Solvation input

CPCM Dielectric -0.03780953Eh

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 -1047.63012555 Eh
Nuclear Repulsion 1118.20543603 Eh
Electronic Energy -2165.83556158 Eh
One Electron Energy -3659.92321921 Eh
Two Electron Energy 1494.08765762 Eh
Potential Energy -2091.42623194 Eh
Kinetic Energy 1043.79610639 Eh
Virial Ratio 2.00367315
Dispersion correction -0.010889770 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.28717 -6.37043 -1.08327
y -2.42693 2.89132 0.46439
z -2.55272 0.92148 -1.63124
μ [Debye] 5.11530

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.63012555 Eh
Final Single Point Energy -1047.64101532
CPCM Dielectric -0.03780953 Eh
Nuclear Repulsion 1118.20543603 Eh
Dispersion correction -0.010889770 Eh

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