GENERAL INFO

Title: Carbosulfan_CONF35_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386258
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 1.652812
S1 N6 1.734237
O2 C10 1.340401
O2 C7 1.466996
O3 C14 1.376437
O3 C23 1.348002
O4 C23 1.211805
N5 C17 1.459626
N5 C18 1.463944
N6 C23 1.352298
N6 C26 1.457244
C7 C8 1.550949
C7 C11 1.515302
C7 C12 1.515010
C8 H27 1.091878
C8 C9 1.497003
C8 H28 1.091999
C9 C10 1.383472
C9 C13 1.382982
C10 C14 1.385193
C11 H29 1.090359
C11 H30 1.091196
C11 H31 1.091557
C12 H32 1.091001
C12 H33 1.090329
C12 H34 1.091617
C13 H35 1.082410
C13 C15 1.392839
C14 C16 1.385500
C15 H36 1.081402
C15 C16 1.390239
C16 H37 1.082589
C17 H38 1.094991
C17 H39 1.092026
C17 C19 1.525266
C18 H40 1.094067
C18 H41 1.092901
C18 C20 1.518037
C19 H42 1.094242
C19 C21 1.522402
C19 H43 1.093645
C20 H44 1.092487
C20 H45 1.094364
C20 C22 1.522397
C21 H46 1.094170
C21 C24 1.521090
C21 H47 1.094257
C22 H49 1.092736
C22 H48 1.094504
C22 C25 1.520926
C24 H50 1.090849
C24 H51 1.091906
C24 H52 1.092049
C25 H54 1.090613
C25 H53 1.091722
C25 H55 1.091684
C26 H58 1.088016
C26 H56 1.089598
C26 H57 1.086019

Solvation input

CPCM Dielectric -0.03243272Eh

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 -1514.90985270 Eh
Nuclear Repulsion 2827.81150292 Eh
Electronic Energy -4342.72135562 Eh
One Electron Energy -7694.82757497 Eh
Two Electron Energy 3352.10621935 Eh
Potential Energy -3024.01175132 Eh
Kinetic Energy 1509.10189862 Eh
Virial Ratio 2.00384862
Dispersion correction -0.034617445 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.21347 14.95021 -0.26326
y -10.70311 9.38082 -1.32229
z -22.83575 20.85261 -1.98314
μ [Debye] 6.09534

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.9098527 Eh
Final Single Point Energy -1514.94447015
CPCM Dielectric -0.03243272 Eh
Nuclear Repulsion 2827.81150292 Eh
Dispersion correction -0.034617445 Eh

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