GENERAL INFO

Title: edifenphos_CONF239_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398264
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 2.091443
S1 C6 1.778118
S2 C7 1.778817
S2 P3 2.081033
P3 O5 1.484097
P3 O4 1.589512
O4 C8 1.453651
C6 C11 1.389240
C6 C9 1.390384
C7 C10 1.389913
C7 C12 1.390823
C8 C13 1.506449
C8 H21 1.087893
C8 H20 1.091818
C9 H22 1.081453
C9 C14 1.386760
C10 H23 1.081937
C10 C15 1.387582
C11 H24 1.081965
C11 C16 1.387897
C12 H25 1.081731
C12 C17 1.386748
C13 H28 1.089972
C13 H26 1.089377
C13 H27 1.089467
C14 C18 1.388239
C14 H29 1.081754
C15 H30 1.081830
C15 C19 1.388293
C16 H31 1.081207
C16 C18 1.387923
C17 C19 1.388670
C17 H32 1.081845
C18 H33 1.082016
C19 H34 1.081965

Solvation input

CPCM Dielectric -0.03293433Eh

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 -1830.89629564 Eh
Nuclear Repulsion 1879.23663174 Eh
Electronic Energy -3710.13292738 Eh
One Electron Energy -6254.15683596 Eh
Two Electron Energy 2544.02390858 Eh
Potential Energy -3656.65118961 Eh
Kinetic Energy 1825.75489397 Eh
Virial Ratio 2.00281604
Dispersion correction -0.017141283 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.49900 5.20166 0.70265
y -1.62242 0.77507 -0.84735
z -4.92576 3.29684 -1.62892
μ [Debye] 4.99714

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1830.89629564 Eh
Final Single Point Energy -1830.91343692
CPCM Dielectric -0.03293433 Eh
Nuclear Repulsion 1879.23663174 Eh
Dispersion correction -0.017141283 Eh

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