GENERAL INFO

Title: Carbosulfan_CONF189_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386299
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 1.651156
S1 N6 1.732178
O2 C10 1.341508
O2 C7 1.465724
O3 C23 1.346574
O3 C14 1.379255
O4 C23 1.211556
N5 C18 1.463026
N5 C17 1.459928
N6 C26 1.458016
N6 C23 1.354509
C7 C8 1.547278
C7 C11 1.512790
C7 C12 1.517427
C8 H28 1.090847
C8 H27 1.093153
C8 C9 1.496940
C9 C10 1.384738
C9 C13 1.382296
C10 C14 1.384203
C11 H31 1.090612
C11 H30 1.090253
C11 H29 1.091505
C12 H32 1.091595
C12 H33 1.090304
C12 H34 1.091556
C13 H35 1.082428
C13 C15 1.392864
C14 C16 1.385919
C15 H36 1.081338
C15 C16 1.389837
C16 H37 1.082527
C17 H38 1.094684
C17 H39 1.091662
C17 C19 1.524909
C18 H41 1.090655
C18 H40 1.093011
C18 C20 1.520908
C19 H43 1.093718
C19 H42 1.094226
C19 C21 1.521959
C20 H45 1.094523
C20 C22 1.521791
C20 H44 1.094442
C21 C24 1.520977
C21 H46 1.094042
C21 H47 1.094142
C22 C25 1.520707
C22 H48 1.092819
C22 H49 1.094307
C24 H50 1.091764
C24 H51 1.090708
C24 H52 1.092123
C25 H55 1.090673
C25 H53 1.091810
C25 H54 1.091672
C26 H57 1.085362
C26 H58 1.088492
C26 H56 1.090710

Solvation input

CPCM Dielectric -0.03227615Eh

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 -1514.91148040 Eh
Nuclear Repulsion 2812.83161411 Eh
Electronic Energy -4327.74309451 Eh
One Electron Energy -7664.75993995 Eh
Two Electron Energy 3337.01684544 Eh
Potential Energy -3024.01610235 Eh
Kinetic Energy 1509.10462195 Eh
Virial Ratio 2.00384788
Dispersion correction -0.034772619 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.61114 18.54288 -0.06826
y -10.01526 9.04107 -0.97419
z -31.22093 29.21908 -2.00185
μ [Debye] 5.66149

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.9114804 Eh
Final Single Point Energy -1514.94625302
CPCM Dielectric -0.03227615 Eh
Nuclear Repulsion 2812.83161411 Eh
Dispersion correction -0.034772619 Eh

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