GENERAL INFO

Title: Dicrotophos_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385155
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 1.589164
P1 O2 1.610039
P1 O5 1.464122
P1 O3 1.603088
O2 C8 1.376125
O3 C14 1.425085
O4 C15 1.420543
O6 C10 1.218460
N7 C13 1.442092
N7 C10 1.364584
N7 C12 1.442919
C8 C11 1.487404
C8 C9 1.335746
C9 C10 1.483025
C9 H16 1.082983
C11 H18 1.083292
C11 H19 1.091215
C11 H17 1.091169
C12 H22 1.092464
C12 H20 1.084821
C12 H21 1.093697
C13 H25 1.086434
C13 H23 1.094427
C13 H24 1.091828
C14 H27 1.087287
C14 H26 1.091805
C14 H28 1.089801
C15 H30 1.091240
C15 H29 1.090318
C15 H31 1.087403

Total SCF energy

Value Units
Total Energy -1086.91103923 Eh
Nuclear Repulsion 1229.37335173 Eh
Electronic Energy -2316.28439096 Eh
One Electron Energy -3933.31163415 Eh
Two Electron Energy 1617.02724319 Eh
Potential Energy -2169.84139381 Eh
Kinetic Energy 1082.93035458 Eh
Virial Ratio 2.00367585
Dispersion correction -0.012172159 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.11547 -10.49421 -0.37874
y 0.02897 0.24802 0.27699
z 3.05717 -1.80852 1.24865
μ [Debye] 3.39050

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.91103923 Eh
Final Single Point Energy -1086.92321139
Nuclear Repulsion 1229.37335173 Eh
Dispersion correction -0.012172159 Eh

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