GENERAL INFO

Title: Carbosulfan_CONF137_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386336
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 1.663466
S1 N6 1.724893
O2 C10 1.341960
O2 C7 1.464452
O3 C14 1.377331
O3 C23 1.345368
O4 C23 1.211229
N5 C17 1.465510
N5 C18 1.463476
N6 C26 1.458355
N6 C23 1.357148
C7 C8 1.544700
C7 C11 1.511935
C7 C12 1.518438
C8 H27 1.093707
C8 H28 1.090497
C8 C9 1.498800
C9 C10 1.385484
C9 C13 1.381910
C10 C14 1.383400
C11 H31 1.090798
C11 H30 1.090078
C11 H29 1.090911
C12 H34 1.091841
C12 H33 1.090726
C12 H32 1.090318
C13 H35 1.082405
C13 C15 1.393344
C14 C16 1.386692
C15 C16 1.389649
C15 H36 1.081367
C16 H37 1.082617
C17 H38 1.090596
C17 C19 1.522202
C17 H39 1.097834
C18 C20 1.518362
C18 H41 1.096600
C18 H40 1.091555
C19 H43 1.093906
C19 H42 1.093727
C19 C21 1.523452
C20 H45 1.091946
C20 H44 1.093797
C20 C22 1.524356
C21 H47 1.093851
C21 C24 1.520862
C21 H46 1.094047
C22 C25 1.520315
C22 H48 1.093508
C22 H49 1.093821
C24 H51 1.091581
C24 H50 1.090598
C24 H52 1.091449
C25 H54 1.092009
C25 H53 1.090605
C25 H55 1.091500
C26 H57 1.088920
C26 H58 1.090319
C26 H56 1.085706

Solvation input

CPCM Dielectric -0.03198693Eh

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 -1514.91337253 Eh
Nuclear Repulsion 2773.47890830 Eh
Electronic Energy -4288.39228083 Eh
One Electron Energy -7586.26931354 Eh
Two Electron Energy 3297.87703270 Eh
Potential Energy -3024.01662673 Eh
Kinetic Energy 1509.10325420 Eh
Virial Ratio 2.00385005
Dispersion correction -0.032955270 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.74922 18.50887 -0.24034
y -11.90278 10.63164 -1.27114
z -26.78794 25.18332 -1.60462
μ [Debye] 5.23904

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91337253 Eh
Final Single Point Energy -1514.9463278
CPCM Dielectric -0.03198693 Eh
Nuclear Repulsion 2773.4789083 Eh
Dispersion correction -0.032955270 Eh

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