GENERAL INFO

Title: Mevinphos_Z_CONF61_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382015
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 1.474988
P1 O4 1.579853
P1 O3 1.579753
P1 O2 1.620562
O2 C8 1.376802
O3 C11 1.437267
O4 C12 1.435971
O6 C13 1.323015
O6 C14 1.428909
O7 C13 1.212123
C8 C10 1.333658
C8 C9 1.484645
C9 H16 1.092345
C9 H15 1.091401
C9 H17 1.087237
C10 C13 1.469309
C10 H18 1.081914
C11 H19 1.086495
C11 H20 1.089566
C11 H21 1.089605
C12 H24 1.086012
C12 H22 1.089437
C12 H23 1.088788
C14 H26 1.089293
C14 H27 1.085841
C14 H25 1.090145

Solvation input

CPCM Dielectric -0.04569628Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1067.48643781 Eh
Nuclear Repulsion 1184.05698022 Eh
Electronic Energy -2251.54341803 Eh
One Electron Energy -3820.20999485 Eh
Two Electron Energy 1568.66657682 Eh
Potential Energy -2131.12742552 Eh
Kinetic Energy 1063.64098771 Eh
Virial Ratio 2.00361536
Dispersion correction -0.012736534 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.41643 -0.43246 1.98397
y 0.10905 -0.03827 0.07078
z -7.14025 4.27010 -2.87015
μ [Debye] 8.87044

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.48643781 Eh
Final Single Point Energy -1067.49917434
CPCM Dielectric -0.04569628 Eh
Nuclear Repulsion 1184.05698022 Eh
Dispersion correction -0.012736534 Eh

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