GENERAL INFO

Title: Dicrotophos_CONF37_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385078
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 O5 1.475537
P1 O2 1.607279
P1 O4 1.582094
P1 O3 1.591022
O2 C8 1.384170
O3 C14 1.437434
O4 C15 1.436011
O6 C10 1.234268
N7 C13 1.451525
N7 C10 1.346189
N7 C12 1.448163
C8 C11 1.486746
C8 C9 1.334436
C9 H16 1.083503
C9 C10 1.478787
C11 H17 1.083777
C11 H18 1.089944
C11 H19 1.092127
C12 H22 1.090928
C12 H20 1.084646
C12 H21 1.091230
C13 H23 1.092075
C13 H25 1.088231
C13 H24 1.087460
C14 H27 1.089089
C14 H26 1.086298
C14 H28 1.090046
C15 H29 1.089556
C15 H31 1.089047
C15 H30 1.086332

Solvation input

CPCM Dielectric -0.04840304Eh

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 -1086.92935304 Eh
Nuclear Repulsion 1228.92751373 Eh
Electronic Energy -2315.85686676 Eh
One Electron Energy -3933.25274055 Eh
Two Electron Energy 1617.39587378 Eh
Potential Energy -2169.79817937 Eh
Kinetic Energy 1082.86882633 Eh
Virial Ratio 2.00374979
Dispersion correction -0.012246064 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.15964 -10.48451 -0.32487
y -2.32239 2.22344 -0.09895
z 8.92707 -5.06535 3.86172
μ [Debye] 9.85359

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.92935304 Eh
Final Single Point Energy -1086.9415991
CPCM Dielectric -0.04840304 Eh
Nuclear Repulsion 1228.92751373 Eh
Dispersion correction -0.012246064 Eh

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