GENERAL INFO

Title: edifenphos_CONF321_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398245
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 C6 1.782398
S1 P3 2.091095
S2 P3 2.090195
S2 C7 1.783403
P3 O5 1.483189
P3 O4 1.594098
O4 C8 1.441714
C6 C9 1.389790
C6 C11 1.390255
C7 C12 1.390598
C7 C10 1.389870
C8 H21 1.090822
C8 C13 1.505901
C8 H20 1.092059
C9 C14 1.387127
C9 H22 1.081640
C10 C15 1.387426
C10 H23 1.082038
C11 H24 1.082301
C11 C16 1.387393
C12 C17 1.386796
C12 H25 1.081412
C13 H26 1.089314
C13 H28 1.089814
C13 H27 1.089421
C14 H29 1.081766
C14 C18 1.388568
C15 H30 1.081719
C15 C19 1.388321
C16 H31 1.081788
C16 C18 1.388539
C17 H32 1.081772
C17 C19 1.388525
C18 H33 1.081887
C19 H34 1.081880

Solvation input

CPCM Dielectric -0.03719862Eh

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 -1830.89509347 Eh
Nuclear Repulsion 1862.48647931 Eh
Electronic Energy -3693.38157278 Eh
One Electron Energy -6220.58112567 Eh
Two Electron Energy 2527.19955289 Eh
Potential Energy -3656.64109117 Eh
Kinetic Energy 1825.74599770 Eh
Virial Ratio 2.00282027
Dispersion correction -0.016912241 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.48217 8.37757 -2.10459
y -1.30103 1.06913 -0.23190
z 11.29943 -11.08641 0.21302
μ [Debye] 5.40899

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1830.89509347 Eh
Final Single Point Energy -1830.91200571
CPCM Dielectric -0.03719862 Eh
Nuclear Repulsion 1862.48647931 Eh
Dispersion correction -0.016912241 Eh

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