GENERAL INFO

Title: Dicrotophos_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385134
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 O4 1.586446
P1 O5 1.470441
P1 O3 1.596344
P1 O2 1.616238
O2 C8 1.376705
O3 C14 1.427303
O4 C15 1.422566
O6 C10 1.219300
N7 C12 1.442208
N7 C13 1.441696
N7 C10 1.360211
C8 C9 1.334549
C8 C11 1.486974
C9 C10 1.484749
C9 H16 1.083870
C11 H18 1.091220
C11 H17 1.084041
C11 H19 1.091585
C12 H20 1.092224
C12 H22 1.084947
C12 H21 1.093583
C13 H23 1.092874
C13 H25 1.086000
C13 H24 1.093356
C14 H27 1.090210
C14 H26 1.087947
C14 H28 1.089721
C15 H29 1.090331
C15 H30 1.087109
C15 H31 1.091270

Total SCF energy

Value Units
Total Energy -1086.91211700 Eh
Nuclear Repulsion 1260.85555687 Eh
Electronic Energy -2347.76767387 Eh
One Electron Energy -3996.43354665 Eh
Two Electron Energy 1648.66587278 Eh
Potential Energy -2169.86248097 Eh
Kinetic Energy 1082.95036397 Eh
Virial Ratio 2.00365830
Dispersion correction -0.013268035 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.01574 -10.92206 0.09367
y 1.27307 -0.97125 0.30181
z -5.05549 5.11669 0.06121
μ [Debye] 0.81818

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.912117 Eh
Final Single Point Energy -1086.92538504
Nuclear Repulsion 1260.85555687 Eh
Dispersion correction -0.013268035 Eh

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