GENERAL INFO

Title: Dicrotophos_CONF64_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385139
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 1.463456
P1 O2 1.611157
P1 O4 1.589177
P1 O3 1.604009
O2 C8 1.386314
O3 C14 1.425338
O4 C15 1.420639
O6 C10 1.216797
N7 C12 1.443134
N7 C13 1.441344
N7 C10 1.364306
C8 C9 1.333260
C8 C11 1.485885
C9 C10 1.484638
C9 H16 1.082729
C11 H18 1.083520
C11 H19 1.091685
C11 H17 1.090955
C12 H20 1.092279
C12 H21 1.084998
C12 H22 1.093652
C13 H24 1.091909
C13 H25 1.086513
C13 H23 1.094376
C14 H27 1.091292
C14 H28 1.087310
C14 H26 1.089095
C15 H29 1.091146
C15 H31 1.090463
C15 H30 1.087310

Total SCF energy

Value Units
Total Energy -1086.91041557 Eh
Nuclear Repulsion 1245.06900148 Eh
Electronic Energy -2331.97941705 Eh
One Electron Energy -3964.82139415 Eh
Two Electron Energy 1632.84197710 Eh
Potential Energy -2169.85507197 Eh
Kinetic Energy 1082.94465640 Eh
Virial Ratio 2.00366201
Dispersion correction -0.012274498 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.03777 -11.90419 0.13359
y 9.83365 -7.39686 2.43680
z -1.20307 0.64771 -0.55537
μ [Debye] 6.36174

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.91041557 Eh
Final Single Point Energy -1086.92269007
Nuclear Repulsion 1245.06900148 Eh
Dispersion correction -0.012274498 Eh

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