GENERAL INFO

Title: Carbosulfan_CONF2076_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386286
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 N6 1.727882
S1 N5 1.653280
O2 C10 1.341124
O2 C7 1.468664
O3 C23 1.347337
O3 C14 1.381346
O4 C23 1.211680
N5 C17 1.464056
N5 C18 1.460096
N6 C23 1.355042
N6 C26 1.457969
C7 C8 1.549034
C7 C12 1.515852
C7 C11 1.514316
C8 H27 1.092641
C8 H28 1.091559
C8 C9 1.495051
C9 C10 1.386657
C9 C13 1.381422
C10 C14 1.383605
C11 H31 1.089777
C11 H29 1.090555
C11 H30 1.090896
C12 H32 1.090400
C12 H34 1.091321
C12 H33 1.091360
C13 H35 1.082561
C13 C15 1.392729
C14 C16 1.387397
C15 H36 1.081358
C15 C16 1.388350
C16 H37 1.082726
C17 H39 1.094230
C17 C19 1.519525
C17 H38 1.094585
C18 H41 1.095034
C18 H40 1.091214
C18 C20 1.524514
C19 C21 1.526829
C19 H43 1.093029
C19 H42 1.093169
C20 H44 1.093517
C20 C22 1.522851
C20 H45 1.093715
C21 H47 1.092544
C21 H46 1.094064
C21 C24 1.522616
C22 H48 1.094203
C22 H49 1.093995
C22 C25 1.520438
C24 H50 1.092070
C24 H52 1.090678
C24 H51 1.090660
C25 H53 1.090754
C25 H55 1.092050
C25 H54 1.091634
C26 H58 1.090466
C26 H57 1.089096
C26 H56 1.086296

Solvation input

CPCM Dielectric -0.03447564Eh

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 -1514.91114682 Eh
Nuclear Repulsion 2740.79747869 Eh
Electronic Energy -4255.70862551 Eh
One Electron Energy -7521.04762542 Eh
Two Electron Energy 3265.33899991 Eh
Potential Energy -3024.01026339 Eh
Kinetic Energy 1509.09911656 Eh
Virial Ratio 2.00385132
Dispersion correction -0.032740275 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.44239 21.40502 -0.03737
y -11.67804 11.41644 -0.26160
z -26.92399 25.32343 -1.60056
μ [Debye] 4.12337

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91114682 Eh
Final Single Point Energy -1514.9438871
CPCM Dielectric -0.03447564 Eh
Nuclear Repulsion 2740.79747869 Eh
Dispersion correction -0.032740275 Eh

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