GENERAL INFO

Title: Carbosulfan_CONF742_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386196
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 1.734696
S1 N5 1.643515
O2 C10 1.343099
O2 C7 1.463850
O3 C14 1.378373
O3 C23 1.346952
O4 C23 1.211919
N5 C17 1.458999
N5 C18 1.463872
N6 C23 1.354052
N6 C26 1.457657
C7 C12 1.512335
C7 C8 1.545928
C7 C11 1.518830
C8 H27 1.090577
C8 H28 1.093668
C8 C9 1.498941
C9 C13 1.382141
C9 C10 1.385176
C10 C14 1.383437
C11 H29 1.090367
C11 H30 1.092159
C11 H31 1.091375
C12 H33 1.090540
C12 H34 1.090102
C12 H32 1.091531
C13 C15 1.393447
C13 H35 1.082455
C14 C16 1.385908
C15 C16 1.390034
C15 H36 1.081432
C16 H37 1.082496
C17 H39 1.092245
C17 H38 1.092319
C17 C19 1.523407
C18 H41 1.090357
C18 C20 1.522547
C18 H40 1.090751
C19 H43 1.095090
C19 H42 1.091378
C19 C21 1.524536
C20 H44 1.093172
C20 H45 1.094546
C20 C22 1.526701
C21 C24 1.521797
C21 H46 1.093170
C21 H47 1.093262
C22 H49 1.092592
C22 H48 1.094618
C22 C25 1.522338
C24 H50 1.090940
C24 H51 1.091960
C24 H52 1.091015
C25 H53 1.091901
C25 H55 1.090072
C25 H54 1.090799
C26 H58 1.089866
C26 H57 1.085564
C26 H56 1.090154

Solvation input

CPCM Dielectric -0.03384749Eh

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 -1514.90810204 Eh
Nuclear Repulsion 2887.44512142 Eh
Electronic Energy -4402.35322345 Eh
One Electron Energy -7814.12870794 Eh
Two Electron Energy 3411.77548448 Eh
Potential Energy -3024.00386704 Eh
Kinetic Energy 1509.09576500 Eh
Virial Ratio 2.00385154
Dispersion correction -0.038648534 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.13259 10.73284 -0.39975
y -14.06740 13.01562 -1.05178
z -25.70866 23.49694 -2.21172
μ [Debye] 6.30744

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.90810204 Eh
Final Single Point Energy -1514.94675057
CPCM Dielectric -0.03384749 Eh
Nuclear Repulsion 2887.44512142 Eh
Dispersion correction -0.038648534 Eh

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