GENERAL INFO

Title: Mevinphos_Z_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382067
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 1.592905
P1 O5 1.468560
P1 O3 1.584708
P1 O2 1.616221
O2 C8 1.356423
O3 C11 1.430398
O4 C12 1.423778
O6 C13 1.338927
O6 C14 1.417596
O7 C13 1.203263
C8 C9 1.491840
C8 C10 1.337192
C9 H15 1.091585
C9 H17 1.090744
C9 H16 1.087122
C10 C13 1.467861
C10 H18 1.080852
C11 H21 1.090124
C11 H19 1.086732
C11 H20 1.088432
C12 H22 1.090273
C12 H23 1.087127
C12 H24 1.090850
C14 H26 1.086766
C14 H25 1.090614
C14 H27 1.090660

Total SCF energy

Value Units
Total Energy -1067.47535223 Eh
Nuclear Repulsion 1138.35202226 Eh
Electronic Energy -2205.82737448 Eh
One Electron Energy -3728.36345990 Eh
Two Electron Energy 1522.53608542 Eh
Potential Energy -2131.18292918 Eh
Kinetic Energy 1063.70757696 Eh
Virial Ratio 2.00354212
Dispersion correction -0.010484300 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.18161 2.30916 0.12756
y 0.72692 -0.34152 0.38540
z 0.70364 -0.94747 -0.24383
μ [Debye] 1.20369

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.47535223 Eh
Final Single Point Energy -1067.48583653
Nuclear Repulsion 1138.35202226 Eh
Dispersion correction -0.010484300 Eh

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