GENERAL INFO

Title: Dicrotophos_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385148
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 1.591278
P1 O5 1.469813
P1 O2 1.610935
P1 O3 1.592484
O2 C8 1.378382
O3 C14 1.422994
O4 C15 1.423784
O6 C10 1.217253
N7 C13 1.444176
N7 C12 1.442315
N7 C10 1.362770
C8 C11 1.486968
C8 C9 1.332083
C9 H16 1.082594
C9 C10 1.485557
C11 H17 1.083841
C11 H18 1.091604
C11 H19 1.091598
C12 H20 1.091975
C12 H22 1.093962
C12 H21 1.085278
C13 H24 1.093833
C13 H25 1.092826
C13 H23 1.087043
C14 H28 1.087154
C14 H26 1.091290
C14 H27 1.090250
C15 H30 1.087042
C15 H31 1.090901
C15 H29 1.090597

Total SCF energy

Value Units
Total Energy -1086.91346856 Eh
Nuclear Repulsion 1254.45611611 Eh
Electronic Energy -2341.36958467 Eh
One Electron Energy -3983.56791700 Eh
Two Electron Energy 1642.19833234 Eh
Potential Energy -2169.85638166 Eh
Kinetic Energy 1082.94291311 Eh
Virial Ratio 2.00366645
Dispersion correction -0.012697698 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.39377 -8.43963 -1.04586
y 5.37509 -4.40601 0.96907
z -3.04384 2.91896 -0.12489
μ [Debye] 3.63800

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.91346856 Eh
Final Single Point Energy -1086.92616625
Nuclear Repulsion 1254.45611611 Eh
Dispersion correction -0.012697698 Eh

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