GENERAL INFO

Title: Carbosulfan_CONF739_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386197
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 1.732717
S1 N5 1.653037
O2 C7 1.464510
O2 C10 1.342300
O3 C14 1.378081
O3 C23 1.346879
O4 C23 1.211315
N5 C18 1.463580
N5 C17 1.463402
N6 C26 1.457978
N6 C23 1.354636
C7 C12 1.518186
C7 C8 1.545149
C7 C11 1.512146
C8 H28 1.090589
C8 H27 1.093755
C8 C9 1.498487
C9 C13 1.382007
C9 C10 1.385643
C10 C14 1.384323
C11 H30 1.091094
C11 H29 1.090159
C11 H31 1.091366
C12 H32 1.090877
C12 H33 1.091770
C12 H34 1.090227
C13 C15 1.393284
C13 H35 1.082393
C14 C16 1.386395
C15 H36 1.081379
C15 C16 1.389830
C16 H37 1.082583
C17 C19 1.520316
C17 H38 1.093381
C17 H39 1.090350
C18 H41 1.091851
C18 H40 1.092720
C18 C20 1.526579
C19 C21 1.524293
C19 H42 1.094177
C19 H43 1.093842
C20 H45 1.092832
C20 C22 1.525159
C20 H44 1.094869
C21 H47 1.094038
C21 H46 1.094502
C21 C24 1.520144
C22 H49 1.094451
C22 H48 1.092885
C22 C25 1.522183
C24 H52 1.091438
C24 H50 1.091461
C24 H51 1.090575
C25 H53 1.090727
C25 H55 1.090750
C25 H54 1.091999
C26 H58 1.085364
C26 H56 1.087868
C26 H57 1.090612

Solvation input

CPCM Dielectric -0.03192951Eh

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 -1514.91093680 Eh
Nuclear Repulsion 2819.69367358 Eh
Electronic Energy -4334.60461038 Eh
One Electron Energy -7678.42756579 Eh
Two Electron Energy 3343.82295541 Eh
Potential Energy -3024.00690833 Eh
Kinetic Energy 1509.09597153 Eh
Virial Ratio 2.00385328
Dispersion correction -0.034551416 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.25931 23.67266 -0.58665
y -20.54796 18.95375 -1.59421
z -21.77565 20.31987 -1.45578
μ [Debye] 5.68643

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.9109368 Eh
Final Single Point Energy -1514.94548822
CPCM Dielectric -0.03192951 Eh
Nuclear Repulsion 2819.69367358 Eh
Dispersion correction -0.034551416 Eh

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