GENERAL INFO

Title: Dicrotophos_CONF61_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385141
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 O2 1.623220
P1 O4 1.581438
P1 O5 1.464344
P1 O3 1.599929
O2 C8 1.380152
O3 C14 1.426967
O4 C15 1.420645
O6 C10 1.217301
N7 C13 1.441601
N7 C10 1.362283
N7 C12 1.442621
C8 C9 1.333207
C8 C11 1.487763
C9 H16 1.083869
C9 C10 1.485171
C11 H18 1.084100
C11 H19 1.091412
C11 H17 1.090696
C12 H21 1.093580
C12 H22 1.092442
C12 H20 1.085014
C13 H23 1.094251
C13 H25 1.086608
C13 H24 1.092583
C14 H27 1.091115
C14 H26 1.087777
C14 H28 1.089472
C15 H30 1.090523
C15 H31 1.090553
C15 H29 1.087183

Total SCF energy

Value Units
Total Energy -1086.90988061 Eh
Nuclear Repulsion 1255.74332501 Eh
Electronic Energy -2342.65320562 Eh
One Electron Energy -3986.00637163 Eh
Two Electron Energy 1643.35316601 Eh
Potential Energy -2169.85600820 Eh
Kinetic Energy 1082.94612759 Eh
Virial Ratio 2.00366016
Dispersion correction -0.013207436 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.50410 -15.40593 1.09817
y 3.67717 -2.15096 1.52621
z 6.10599 -4.57453 1.53146
μ [Debye] 6.16389

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.90988061 Eh
Final Single Point Energy -1086.92308805
Nuclear Repulsion 1255.74332501 Eh
Dispersion correction -0.013207436 Eh

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