GENERAL INFO

Title: Monocrotophos_CONF18_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381967
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 1.478051
P1 O3 1.584645
P1 O4 1.584806
P1 O2 1.607854
O2 C8 1.393786
O3 C12 1.436956
O4 C13 1.436718
O6 C11 1.231356
N7 C14 1.441142
N7 H19 1.007603
N7 C11 1.341533
C8 C9 1.333748
C8 C10 1.482332
C9 C11 1.477634
C9 H15 1.084214
C10 H18 1.091089
C10 H17 1.082675
C10 H16 1.092216
C12 H21 1.088885
C12 H20 1.085636
C12 H22 1.088882
C13 H25 1.089191
C13 H24 1.089016
C13 H23 1.085685
C14 H26 1.085131
C14 H27 1.090091
C14 H28 1.089190

Solvation input

CPCM Dielectric -0.04518099Eh

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 -1047.62729781 Eh
Nuclear Repulsion 1113.28326985 Eh
Electronic Energy -2160.91056766 Eh
One Electron Energy -3650.44487496 Eh
Two Electron Energy 1489.53430730 Eh
Potential Energy -2091.43051740 Eh
Kinetic Energy 1043.80321959 Eh
Virial Ratio 2.00366360
Dispersion correction -0.010305758 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.31886 -6.15848 -0.83962
y 1.04978 -0.09066 0.95912
z -0.99899 -1.32037 -2.31936
μ [Debye] 6.72703

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.62729781 Eh
Final Single Point Energy -1047.63760357
CPCM Dielectric -0.04518099 Eh
Nuclear Repulsion 1113.28326985 Eh
Dispersion correction -0.010305758 Eh

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