GENERAL INFO

Title: Heptenophos_CONF44_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383143
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H12ClO4P
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
Cl1 C11 1.701468
P2 O3 1.613937
P2 O6 1.474864
P2 O4 1.587892
P2 O5 1.580305
O3 C10 1.362700
O4 C14 1.436361
O5 C15 1.436814
C7 C10 1.499177
C7 H16 1.090531
C7 C9 1.534606
C7 C8 1.570667
C8 C12 1.496331
C8 H17 1.091054
C8 C11 1.509467
C9 H19 1.092575
C9 C13 1.502615
C9 H18 1.093437
C10 C11 1.326744
C12 H20 1.082172
C12 C13 1.330155
C13 H21 1.083131
C14 H24 1.086032
C14 H23 1.088901
C14 H22 1.089697
C15 H26 1.089111
C15 H25 1.086135
C15 H27 1.089289

Solvation input

CPCM Dielectric -0.03060750Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1452.77349225 Eh
Nuclear Repulsion 1342.50046270 Eh
Electronic Energy -2795.27395495 Eh
One Electron Energy -4666.40916787 Eh
Two Electron Energy 1871.13521291 Eh
Potential Energy -2901.29092903 Eh
Kinetic Energy 1448.51743678 Eh
Virial Ratio 2.00293821
Dispersion correction -0.012417821 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.54764 -1.07734 0.47031
y -3.96742 5.00622 1.03880
z 13.91232 -11.73836 2.17396
μ [Debye] 6.23979

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.77349225 Eh
Final Single Point Energy -1452.78591007
CPCM Dielectric -0.0306075 Eh
Nuclear Repulsion 1342.5004627 Eh
Dispersion correction -0.012417821 Eh

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