GENERAL INFO

Title: edifenphos_CONF81_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398231
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C14H15O2PS2
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
S1 P3 2.092521
S1 C6 1.778737
S2 P3 2.096537
S2 C7 1.778989
P3 O4 1.592581
P3 O5 1.484064
O4 C8 1.451206
C6 C11 1.391236
C6 C9 1.390763
C7 C12 1.389335
C7 C10 1.390384
C8 H21 1.090380
C8 H20 1.087163
C8 C13 1.507522
C9 C14 1.387619
C9 H22 1.081848
C10 H23 1.081622
C10 C15 1.386603
C11 C16 1.386490
C11 H24 1.081491
C12 H25 1.081423
C12 C17 1.387208
C13 H28 1.090833
C13 H27 1.090263
C13 H26 1.089856
C14 C18 1.387622
C14 H29 1.081776
C15 C19 1.388969
C15 H30 1.081406
C16 C18 1.389057
C16 H31 1.081463
C17 C19 1.387792
C17 H32 1.081831
C18 H33 1.081692
C19 H34 1.081675

Solvation input

CPCM Dielectric -0.02872551Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1830.89337645 Eh
Nuclear Repulsion 1915.41114868 Eh
Electronic Energy -3746.30452513 Eh
One Electron Energy -6326.78760737 Eh
Two Electron Energy 2580.48308224 Eh
Potential Energy -3656.64391020 Eh
Kinetic Energy 1825.75053375 Eh
Virial Ratio 2.00281684
Dispersion correction -0.019315406 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.92394 -1.18190 0.74204
y -0.57614 0.72995 0.15381
z 7.00599 -7.12432 -0.11833
μ [Debye] 1.94955

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1830.89337645 Eh
Final Single Point Energy -1830.91269186
CPCM Dielectric -0.02872551 Eh
Nuclear Repulsion 1915.41114868 Eh
Dispersion correction -0.019315406 Eh

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