GENERAL INFO

Title: Carbosulfan_CONF1976_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386292
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C20H32N2O3S
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 N5 1.665785
S1 N6 1.724684
O2 C10 1.341357
O2 C7 1.466376
O3 C23 1.345453
O3 C14 1.378410
O4 C23 1.211151
N5 C18 1.464778
N5 C17 1.465331
N6 C23 1.356674
N6 C26 1.459157
C7 C11 1.517380
C7 C12 1.513339
C7 C8 1.546671
C8 H28 1.093411
C8 C9 1.497545
C8 H27 1.090874
C9 C10 1.385035
C9 C13 1.382178
C10 C14 1.384150
C11 H31 1.090287
C11 H30 1.090748
C11 H29 1.091648
C12 H32 1.090985
C12 H34 1.090267
C12 H33 1.090900
C13 H35 1.082487
C13 C15 1.393002
C14 C16 1.386272
C15 H36 1.081408
C15 C16 1.389682
C16 H37 1.082530
C17 H38 1.087586
C17 H39 1.097651
C17 C19 1.521949
C18 H40 1.092019
C18 H41 1.096864
C18 C20 1.519133
C19 C21 1.526939
C19 H43 1.092921
C19 H42 1.093994
C20 H45 1.093405
C20 H44 1.092855
C20 C22 1.526516
C21 H46 1.094494
C21 H47 1.092611
C21 C24 1.523504
C22 C25 1.522820
C22 H49 1.092461
C22 H48 1.094287
C24 H52 1.090704
C24 H50 1.092074
C24 H51 1.091014
C25 H53 1.090759
C25 H54 1.090859
C25 H55 1.091830
C26 H57 1.085717
C26 H56 1.089766
C26 H58 1.089870

Solvation input

CPCM Dielectric -0.03290791Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1514.91144643 Eh
Nuclear Repulsion 2787.70725123 Eh
Electronic Energy -4302.61869766 Eh
One Electron Energy -7614.53838482 Eh
Two Electron Energy 3311.91968715 Eh
Potential Energy -3024.00928290 Eh
Kinetic Energy 1509.09783647 Eh
Virial Ratio 2.00385237
Dispersion correction -0.033939861 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.77623 13.22749 -0.54874
y -2.88551 1.60594 -1.27957
z -30.13577 28.51593 -1.61984
μ [Debye] 5.42917

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91144643 Eh
Final Single Point Energy -1514.9453863
CPCM Dielectric -0.03290791 Eh
Nuclear Repulsion 2787.70725123 Eh
Dispersion correction -0.033939861 Eh

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