GENERAL INFO

Title: Dicrotophos_CONF42_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385076
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 1.475453
P1 O2 1.606887
P1 O4 1.582166
P1 O3 1.590118
O2 C8 1.379377
O3 C14 1.437190
O4 C15 1.435449
O6 C10 1.234761
N7 C13 1.450337
N7 C12 1.448029
N7 C10 1.347132
C8 C11 1.486348
C8 C9 1.336239
C9 H16 1.083405
C9 C10 1.477543
C11 H19 1.083322
C11 H17 1.090877
C11 H18 1.091193
C12 H20 1.091473
C12 H21 1.084685
C12 H22 1.090712
C13 H24 1.088594
C13 H25 1.092255
C13 H23 1.086641
C14 H27 1.086028
C14 H26 1.089819
C14 H28 1.088743
C15 H30 1.089376
C15 H29 1.089048
C15 H31 1.086315

Solvation input

CPCM Dielectric -0.04755093Eh

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 -1086.92950455 Eh
Nuclear Repulsion 1230.88203985 Eh
Electronic Energy -2317.81154440 Eh
One Electron Energy -3936.86302229 Eh
Two Electron Energy 1619.05147789 Eh
Potential Energy -2169.79733575 Eh
Kinetic Energy 1082.86783120 Eh
Virial Ratio 2.00375085
Dispersion correction -0.012291075 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.62853 -11.50752 0.12101
y -3.32892 3.16738 -0.16153
z 10.72962 -6.60161 4.12801
μ [Debye] 10.50510

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.92950455 Eh
Final Single Point Energy -1086.94179563
CPCM Dielectric -0.04755093 Eh
Nuclear Repulsion 1230.88203985 Eh
Dispersion correction -0.012291075 Eh

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