GENERAL INFO

Title: EPN_CONF80_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384291
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C14H14NO4PS
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 P2 1.920100
P2 C8 1.797162
P2 O4 1.600898
P2 O3 1.636327
O3 C9 1.357626
O4 C12 1.447053
O5 N7 1.210557
O6 N7 1.210500
N7 C18 1.446562
C8 C10 1.393990
C8 C11 1.394776
C9 C15 1.391572
C9 C16 1.391128
C10 H22 1.082703
C10 C13 1.385718
C11 C14 1.386810
C11 H23 1.081216
C12 C21 1.505718
C12 H25 1.092289
C12 H24 1.091521
C13 H26 1.081602
C13 C17 1.388332
C14 H27 1.081781
C14 C17 1.387875
C15 C19 1.378786
C15 H28 1.081759
C16 C20 1.382016
C16 H29 1.080333
C17 H30 1.082004
C18 C19 1.389015
C18 C20 1.386614
C19 H31 1.080086
C20 H32 1.079966
C21 H33 1.089897
C21 H34 1.089927
C21 H35 1.089788

Solvation input

CPCM Dielectric -0.03334242Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1637.20931461 Eh
Nuclear Repulsion 1936.07613678 Eh
Electronic Energy -3573.28545139 Eh
One Electron Energy -6093.28758884 Eh
Two Electron Energy 2520.00213745 Eh
Potential Energy -3269.29468906 Eh
Kinetic Energy 1632.08537445 Eh
Virial Ratio 2.00313950
Dispersion correction -0.017017501 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.24149 -14.56840 3.67309
y 3.04341 -3.86120 -0.81779
z 12.25395 -9.71407 2.53988
μ [Debye] 11.53970

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1637.20931461 Eh
Final Single Point Energy -1637.22633211
CPCM Dielectric -0.03334242 Eh
Nuclear Repulsion 1936.07613678 Eh
Dispersion correction -0.017017501 Eh

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