GENERAL INFO

Title: Famphur_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383762
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 N9 1.660108
S1 O6 1.455111
S1 C10 1.768806
S1 O5 1.455118
S2 P3 1.914098
P3 O4 1.621135
P3 O7 1.589699
P3 O8 1.590490
O4 C13 1.370331
O7 C18 1.433694
O8 C19 1.435178
N9 C17 1.460693
N9 C16 1.460971
C10 C11 1.390214
C10 C12 1.389023
C11 C14 1.383377
C11 H20 1.081316
C12 H21 1.080988
C12 C15 1.384273
C13 C14 1.387501
C13 C15 1.387833
C14 H22 1.081776
C15 H23 1.081391
C16 H25 1.085804
C16 H24 1.094234
C16 H26 1.088178
C17 H27 1.085759
C17 H28 1.094095
C17 H29 1.088292
C18 H32 1.086190
C18 H30 1.089509
C18 H31 1.089709
C19 H34 1.089437
C19 H33 1.089838
C19 H35 1.086205

Solvation input

CPCM Dielectric -0.03951904Eh

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 -1959.52025690 Eh
Nuclear Repulsion 2013.76937669 Eh
Electronic Energy -3973.28963359 Eh
One Electron Energy -6700.28408729 Eh
Two Electron Energy 2726.99445370 Eh
Potential Energy -3913.16744850 Eh
Kinetic Energy 1953.64719160 Eh
Virial Ratio 2.00300621
Dispersion correction -0.017789949 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.70981 2.50262 3.21243
y 1.17567 -0.58979 0.58588
z 9.51938 -7.87398 1.64540
μ [Debye] 9.29419

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1959.5202569 Eh
Final Single Point Energy -1959.53804685
CPCM Dielectric -0.03951904 Eh
Nuclear Repulsion 2013.76937669 Eh
Dispersion correction -0.017789949 Eh

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