GENERAL INFO

Title: Carbosulfan_CONF104_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386363
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 1.731515
S1 N5 1.636020
O2 C7 1.465402
O2 C10 1.343784
O3 C23 1.347888
O3 C14 1.378053
O4 C23 1.212480
N5 C18 1.456457
N5 C17 1.457794
N6 C26 1.457718
N6 C23 1.352817
C7 C8 1.545260
C7 C11 1.511360
C7 C12 1.518876
C8 H27 1.093675
C8 H28 1.090349
C8 C9 1.498238
C9 C13 1.381975
C9 C10 1.385597
C10 C14 1.382422
C11 H30 1.090674
C11 H31 1.091068
C11 H29 1.090125
C12 H33 1.091214
C12 H34 1.091775
C12 H32 1.090139
C13 C15 1.393772
C13 H35 1.082425
C14 C16 1.386484
C15 H36 1.081442
C15 C16 1.389578
C16 H37 1.082655
C17 H38 1.095895
C17 H39 1.090619
C17 C19 1.522991
C18 C20 1.522843
C18 H40 1.095605
C18 H41 1.088866
C19 C21 1.520829
C19 H42 1.094326
C19 H43 1.094529
C20 C22 1.521889
C20 H45 1.094370
C20 H44 1.094066
C21 H46 1.093718
C21 H47 1.093542
C21 C24 1.521038
C22 C25 1.520276
C22 H48 1.093242
C22 H49 1.094318
C24 H50 1.091787
C24 H51 1.091658
C24 H52 1.091087
C25 H53 1.090612
C25 H54 1.091545
C25 H55 1.091473
C26 H57 1.090278
C26 H58 1.089588
C26 H56 1.085967

Solvation input

CPCM Dielectric -0.03202317Eh

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 -1514.90988398 Eh
Nuclear Repulsion 2801.37797497 Eh
Electronic Energy -4316.28785895 Eh
One Electron Energy -7642.30330049 Eh
Two Electron Energy 3326.01544154 Eh
Potential Energy -3024.02219812 Eh
Kinetic Energy 1509.11231414 Eh
Virial Ratio 2.00384171
Dispersion correction -0.034348025 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.76882 18.45224 -0.31658
y -5.73413 4.99144 -0.74269
z -26.47477 24.67512 -1.79965
μ [Debye] 5.01357

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.90988398 Eh
Final Single Point Energy -1514.94423201
CPCM Dielectric -0.03202317 Eh
Nuclear Repulsion 2801.37797497 Eh
Dispersion correction -0.034348025 Eh

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