GENERAL INFO

Title: Famphur_CONF52_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383766
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 O5 1.455604
S1 O6 1.458838
S1 C10 1.770548
S1 N9 1.659389
S2 P3 1.911271
P3 O7 1.584059
P3 O4 1.632956
P3 O8 1.589207
O4 C13 1.371620
O7 C18 1.436293
O8 C19 1.431864
N9 C16 1.456995
N9 C17 1.459481
C10 C11 1.385451
C10 C12 1.390072
C11 H20 1.081345
C11 C14 1.386928
C12 C15 1.381797
C12 H21 1.081949
C13 C15 1.389111
C13 C14 1.385117
C14 H22 1.082315
C15 H23 1.081395
C16 H25 1.093301
C16 H26 1.088700
C16 H24 1.089651
C17 H29 1.088814
C17 H28 1.086408
C17 H27 1.093726
C18 H30 1.089116
C18 H31 1.087032
C18 H32 1.089858
C19 H35 1.086914
C19 H34 1.090550
C19 H33 1.089853

Solvation input

CPCM Dielectric -0.03561097Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1959.51920545 Eh
Nuclear Repulsion 2004.83236836 Eh
Electronic Energy -3964.35157380 Eh
One Electron Energy -6682.75478806 Eh
Two Electron Energy 2718.40321426 Eh
Potential Energy -3913.16864510 Eh
Kinetic Energy 1953.64943966 Eh
Virial Ratio 2.00300451
Dispersion correction -0.017721368 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.36887 10.35643 0.98757
y -10.26390 7.45100 -2.81290
z -9.69720 6.89379 -2.80341
μ [Debye] 10.40177

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1959.51920545 Eh
Final Single Point Energy -1959.53692681
CPCM Dielectric -0.03561097 Eh
Nuclear Repulsion 2004.83236836 Eh
Dispersion correction -0.017721368 Eh

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