GENERAL INFO

Title: Dicrotophos_CONF44_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385075
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 1.475804
P1 O4 1.590203
P1 O3 1.585342
P1 O2 1.603206
O2 C8 1.392652
O3 C14 1.436096
O4 C15 1.435634
O6 C10 1.233100
N7 C12 1.448382
N7 C13 1.449763
N7 C10 1.344354
C8 C11 1.485278
C8 C9 1.331291
C9 C10 1.482633
C9 H16 1.083701
C11 H17 1.092218
C11 H18 1.084618
C11 H19 1.089721
C12 H21 1.089154
C12 H22 1.092156
C12 H20 1.085965
C13 H23 1.089935
C13 H25 1.086409
C13 H24 1.091508
C14 H28 1.089045
C14 H26 1.086073
C14 H27 1.089599
C15 H31 1.088939
C15 H30 1.086300
C15 H29 1.090194

Solvation input

CPCM Dielectric -0.04844921Eh

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 -1086.93028731 Eh
Nuclear Repulsion 1262.05529977 Eh
Electronic Energy -2348.98558708 Eh
One Electron Energy -3998.81906561 Eh
Two Electron Energy 1649.83347853 Eh
Potential Energy -2169.80385138 Eh
Kinetic Energy 1082.87356407 Eh
Virial Ratio 2.00374626
Dispersion correction -0.013569561 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.46470 -10.10289 0.36181
y 5.50865 -3.44541 2.06325
z 10.89472 -7.99718 2.89754
μ [Debye] 9.08800

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.93028731 Eh
Final Single Point Energy -1086.94385687
CPCM Dielectric -0.04844921 Eh
Nuclear Repulsion 1262.05529977 Eh
Dispersion correction -0.013569561 Eh

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