GENERAL INFO

Title: Dicrotophos_CONF85_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385054
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H16NO5P
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 1.582405
P1 O5 1.476146
P1 O4 1.579657
P1 O2 1.615506
O2 C8 1.391713
O3 C14 1.436256
O4 C15 1.436140
O6 C10 1.233842
N7 C10 1.344555
N7 C12 1.447922
N7 C13 1.450921
C8 C9 1.332646
C8 C11 1.485541
C9 C10 1.481680
C9 H16 1.083840
C11 H19 1.085160
C11 H17 1.090301
C11 H18 1.092009
C12 H22 1.090638
C12 H21 1.084885
C12 H20 1.091425
C13 H25 1.092039
C13 H24 1.088865
C13 H23 1.086656
C14 H26 1.089249
C14 H28 1.086088
C14 H27 1.089448
C15 H29 1.086450
C15 H31 1.088754
C15 H30 1.089605

Solvation input

CPCM Dielectric -0.05226814Eh

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 -1086.93055668 Eh
Nuclear Repulsion 1249.29825540 Eh
Electronic Energy -2336.22881208 Eh
One Electron Energy -3973.95510929 Eh
Two Electron Energy 1637.72629721 Eh
Potential Energy -2169.80476540 Eh
Kinetic Energy 1082.87420872 Eh
Virial Ratio 2.00374591
Dispersion correction -0.012886007 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.30984 -11.30738 0.00246
y -2.83680 2.18548 -0.65132
z 10.19543 -5.97573 4.21970
μ [Debye] 10.85263

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.93055668 Eh
Final Single Point Energy -1086.94344269
CPCM Dielectric -0.05226814 Eh
Nuclear Repulsion 1249.2982554 Eh
Dispersion correction -0.012886007 Eh

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