GENERAL INFO

Title: Mevinphos_Z_CONF59_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382058
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 O4 1.583877
P1 O5 1.463566
P1 O3 1.589653
P1 O2 1.627735
O2 C8 1.356118
O3 C11 1.424640
O4 C12 1.426247
O6 C14 1.418884
O6 C13 1.335626
O7 C13 1.203916
C8 C10 1.339268
C8 C9 1.493646
C9 H16 1.089353
C9 H15 1.091400
C9 H17 1.086924
C10 C13 1.468052
C10 H18 1.080623
C11 H21 1.086977
C11 H20 1.090245
C11 H19 1.090749
C12 H24 1.090380
C12 H22 1.089529
C12 H23 1.087119
C14 H25 1.087082
C14 H26 1.090641
C14 H27 1.090600

Total SCF energy

Value Units
Total Energy -1067.47071097 Eh
Nuclear Repulsion 1159.73762755 Eh
Electronic Energy -2227.20833852 Eh
One Electron Energy -3770.42715850 Eh
Two Electron Energy 1543.21881998 Eh
Potential Energy -2131.17333409 Eh
Kinetic Energy 1063.70262313 Eh
Virial Ratio 2.00354243
Dispersion correction -0.011400120 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.76726 3.86244 0.09518
y -3.65900 2.58709 -1.07191
z -2.47448 2.09286 -0.38162
μ [Debye] 2.90220

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.47071097 Eh
Final Single Point Energy -1067.48211109
Nuclear Repulsion 1159.73762755 Eh
Dispersion correction -0.011400120 Eh

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