GENERAL INFO

Title: Famphur_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383760
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H16NO5PS2
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 C10 1.768189
S1 O5 1.455210
S1 N9 1.659221
S1 O6 1.455417
S2 P3 1.911400
P3 O8 1.584968
P3 O7 1.589611
P3 O4 1.629478
O4 C13 1.372915
O7 C18 1.434285
O8 C19 1.438734
N9 C16 1.460861
N9 C17 1.460985
C10 C11 1.390171
C10 C12 1.389157
C11 C14 1.383428
C11 H20 1.081193
C12 H21 1.081176
C12 C15 1.384460
C13 C14 1.386031
C13 C15 1.386567
C14 H22 1.081496
C15 H23 1.082075
C16 H25 1.094026
C16 H24 1.088191
C16 H26 1.085803
C17 H27 1.085845
C17 H28 1.093994
C17 H29 1.088236
C18 H32 1.090073
C18 H30 1.089384
C18 H31 1.086167
C19 H34 1.088472
C19 H35 1.089362
C19 H33 1.086250

Solvation input

CPCM Dielectric -0.04250890Eh

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 -1959.52072736 Eh
Nuclear Repulsion 2027.76051095 Eh
Electronic Energy -3987.28123831 Eh
One Electron Energy -6728.04845678 Eh
Two Electron Energy 2740.76721847 Eh
Potential Energy -3913.17444490 Eh
Kinetic Energy 1953.65371754 Eh
Virial Ratio 2.00300310
Dispersion correction -0.018552028 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.30487 3.24619 2.94132
y -2.03084 1.83790 -0.19294
z 3.35420 -3.20514 0.14906
μ [Debye] 7.50188

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1959.52072736 Eh
Final Single Point Energy -1959.53927939
CPCM Dielectric -0.0425089 Eh
Nuclear Repulsion 2027.76051095 Eh
Dispersion correction -0.018552028 Eh

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