GENERAL INFO

Title: Mevinphos_Z_CONF49_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382060
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 O3 1.589212
P1 O5 1.463349
P1 O4 1.585250
P1 O2 1.627125
O2 C8 1.354500
O3 C11 1.425837
O4 C12 1.423151
O6 C14 1.418934
O6 C13 1.335724
O7 C13 1.204435
C8 C9 1.493650
C8 C10 1.338861
C9 H16 1.091697
C9 H17 1.090067
C9 H15 1.086715
C10 H18 1.080476
C10 C13 1.467910
C11 H19 1.087046
C11 H21 1.090240
C11 H20 1.090133
C12 H22 1.087207
C12 H23 1.091135
C12 H24 1.089641
C14 H25 1.087486
C14 H26 1.090595
C14 H27 1.090672

Total SCF energy

Value Units
Total Energy -1067.47091079 Eh
Nuclear Repulsion 1154.06006247 Eh
Electronic Energy -2221.53097325 Eh
One Electron Energy -3759.04910789 Eh
Two Electron Energy 1537.51813464 Eh
Potential Energy -2131.17397967 Eh
Kinetic Energy 1063.70306888 Eh
Virial Ratio 2.00354219
Dispersion correction -0.011235015 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.23295 2.86934 0.63639
y -2.83017 2.02497 -0.80521
z -4.86081 3.82004 -1.04077
μ [Debye] 3.71534

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.47091079 Eh
Final Single Point Energy -1067.4821458
Nuclear Repulsion 1154.06006247 Eh
Dispersion correction -0.011235015 Eh

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