GENERAL INFO

Title: Mevinphos_Z_CONF55_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382059
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H13O6P
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 1.468358
P1 O3 1.589975
P1 O4 1.591092
P1 O2 1.613251
O2 C8 1.360326
O3 C11 1.425704
O4 C12 1.423984
O6 C14 1.419169
O6 C13 1.334303
O7 C13 1.204122
C8 C9 1.492199
C8 C10 1.336440
C9 H15 1.091292
C9 H17 1.091006
C9 H16 1.086937
C10 H18 1.080735
C10 C13 1.469372
C11 H21 1.089948
C11 H19 1.087101
C11 H20 1.089931
C12 H24 1.090468
C12 H22 1.087050
C12 H23 1.090938
C14 H25 1.087264
C14 H26 1.090309
C14 H27 1.090894

Total SCF energy

Value Units
Total Energy -1067.47159937 Eh
Nuclear Repulsion 1151.39935466 Eh
Electronic Energy -2218.87095403 Eh
One Electron Energy -3753.95711245 Eh
Two Electron Energy 1535.08615842 Eh
Potential Energy -2131.18150319 Eh
Kinetic Energy 1063.70990381 Eh
Virial Ratio 2.00353639
Dispersion correction -0.011037824 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.86384 -0.55114 1.31269
y -2.79287 2.15847 -0.63440
z -0.19943 -0.28862 -0.48805
μ [Debye] 3.90795

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.47159937 Eh
Final Single Point Energy -1067.48263719
Nuclear Repulsion 1151.39935466 Eh
Dispersion correction -0.011037824 Eh

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