GENERAL INFO

Title: Monocrotophos_CONF51_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381979
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 1.475088
P1 O3 1.586870
P1 O4 1.586259
P1 O2 1.608604
O2 C8 1.387464
O3 C12 1.434347
O4 C13 1.435920
O6 C11 1.226395
N7 C11 1.338962
N7 C14 1.443167
N7 H19 1.006905
C8 C9 1.330055
C8 C10 1.488423
C9 C11 1.483922
C9 H15 1.084590
C10 H18 1.092804
C10 H16 1.086552
C10 H17 1.090814
C12 H22 1.089583
C12 H21 1.090771
C12 H20 1.087001
C13 H25 1.090097
C13 H23 1.086543
C13 H24 1.090484
C14 H26 1.086396
C14 H27 1.091416
C14 H28 1.089782

Solvation input

CPCM Dielectric -0.03814338Eh

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 -1047.62784524 Eh
Nuclear Repulsion 1114.46795847 Eh
Electronic Energy -2162.09580371 Eh
One Electron Energy -3652.01126147 Eh
Two Electron Energy 1489.91545776 Eh
Potential Energy -2091.42830322 Eh
Kinetic Energy 1043.80045797 Eh
Virial Ratio 2.00366678
Dispersion correction -0.011015742 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.28879 -5.88280 -1.59400
y 0.99207 -0.75084 0.24123
z 6.11600 -4.55885 1.55715
μ [Debye] 5.69713

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.62784524 Eh
Final Single Point Energy -1047.63886098
CPCM Dielectric -0.03814338 Eh
Nuclear Repulsion 1114.46795847 Eh
Dispersion correction -0.011015742 Eh

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