GENERAL INFO

Title: Carbosulfan_CONF142_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386333
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 1.662982
S1 N6 1.724815
O2 C10 1.341882
O2 C7 1.464375
O3 C14 1.376873
O3 C23 1.345396
O4 C23 1.211110
N5 C17 1.465358
N5 C18 1.463718
N6 C23 1.356787
N6 C26 1.458636
C7 C8 1.544716
C7 C11 1.512014
C7 C12 1.518053
C8 H27 1.093787
C8 H28 1.090575
C8 C9 1.498680
C9 C10 1.385663
C9 C13 1.381963
C10 C14 1.383389
C11 H29 1.090855
C11 H31 1.090834
C11 H30 1.090262
C12 H34 1.091917
C12 H33 1.090916
C12 H32 1.090278
C13 H35 1.082444
C13 C15 1.393426
C14 C16 1.386578
C15 C16 1.389475
C15 H36 1.081406
C16 H37 1.082704
C17 H38 1.090584
C17 C19 1.521845
C17 H39 1.097791
C18 C20 1.518370
C18 H41 1.096319
C18 H40 1.091550
C19 H43 1.093982
C19 H42 1.093704
C19 C21 1.523408
C20 H45 1.092248
C20 H44 1.093810
C20 C22 1.523947
C21 H46 1.094126
C21 H47 1.093833
C21 C24 1.520624
C22 C25 1.520730
C22 H48 1.093628
C22 H49 1.094022
C24 H52 1.091604
C24 H51 1.090632
C24 H50 1.091454
C25 H54 1.091660
C25 H53 1.090600
C25 H55 1.091569
C26 H57 1.088964
C26 H58 1.090255
C26 H56 1.085764

Solvation input

CPCM Dielectric -0.03203766Eh

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 -1514.91362111 Eh
Nuclear Repulsion 2769.93107597 Eh
Electronic Energy -4284.84469708 Eh
One Electron Energy -7579.17108084 Eh
Two Electron Energy 3294.32638376 Eh
Potential Energy -3024.01910285 Eh
Kinetic Energy 1509.10548174 Eh
Virial Ratio 2.00384873
Dispersion correction -0.032673780 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.85534 18.62350 -0.23184
y -11.71909 10.46394 -1.25515
z -27.22983 25.62460 -1.60524
μ [Debye] 5.21282

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91362111 Eh
Final Single Point Energy -1514.94629489
CPCM Dielectric -0.03203766 Eh
Nuclear Repulsion 2769.93107597 Eh
Dispersion correction -0.032673780 Eh

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