GENERAL INFO

Title: Carbosulfan_CONF71_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386201
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 1.652332
S1 N6 1.731909
O2 C10 1.341748
O2 C7 1.465501
O3 C14 1.376462
O3 C23 1.346544
O4 C23 1.211560
N5 C18 1.462687
N5 C17 1.459161
N6 C26 1.457252
N6 C23 1.353057
C7 C8 1.548996
C7 C11 1.513810
C7 C12 1.517064
C8 H27 1.092987
C8 H28 1.091115
C8 C9 1.497222
C9 C13 1.382977
C9 C10 1.383638
C10 C14 1.383914
C11 H31 1.091226
C11 H30 1.090102
C11 H29 1.091413
C12 H32 1.090299
C12 H34 1.091485
C12 H33 1.090814
C13 C15 1.392917
C13 H35 1.082444
C14 C16 1.385500
C15 C16 1.390271
C15 H36 1.081434
C16 H37 1.082602
C17 H38 1.095236
C17 H39 1.090805
C17 C19 1.526113
C18 C20 1.520314
C18 H41 1.093307
C18 H40 1.094106
C19 H42 1.093537
C19 C21 1.525674
C19 H43 1.093239
C20 H45 1.092294
C20 H44 1.093104
C20 C22 1.527001
C21 C24 1.522550
C21 H46 1.092471
C21 H47 1.094398
C22 H49 1.092707
C22 H48 1.094148
C22 C25 1.523111
C24 H50 1.092106
C24 H52 1.090665
C24 H51 1.090757
C25 H55 1.092070
C25 H54 1.091212
C25 H53 1.090758
C26 H57 1.091063
C26 H56 1.086520
C26 H58 1.087750

Solvation input

CPCM Dielectric -0.03270011Eh

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 -1514.90991386 Eh
Nuclear Repulsion 2853.97886212 Eh
Electronic Energy -4368.88877598 Eh
One Electron Energy -7747.17749577 Eh
Two Electron Energy 3378.28871980 Eh
Potential Energy -3024.01449079 Eh
Kinetic Energy 1509.10457693 Eh
Virial Ratio 2.00384688
Dispersion correction -0.036523592 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.14477 13.03927 -0.10550
y -14.09823 13.01474 -1.08349
z -22.72850 20.55685 -2.17165
μ [Debye] 6.17460

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.90991386 Eh
Final Single Point Energy -1514.94643745
CPCM Dielectric -0.03270011 Eh
Nuclear Repulsion 2853.97886212 Eh
Dispersion correction -0.036523592 Eh

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