GENERAL INFO

Title: Carbosulfan_CONF304_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386266
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 1.654767
S1 N6 1.732259
O2 C10 1.340362
O2 C7 1.464397
O3 C14 1.378381
O3 C23 1.348844
O4 C23 1.211147
N5 C17 1.459984
N5 C18 1.462473
N6 C23 1.354209
N6 C26 1.456211
C7 C8 1.550043
C7 C11 1.515052
C7 C12 1.516995
C8 H28 1.091443
C8 H27 1.092479
C8 C9 1.497351
C9 C10 1.383717
C9 C13 1.382620
C10 C14 1.384969
C11 H31 1.091461
C11 H30 1.090211
C11 H29 1.091503
C12 H32 1.091325
C12 H33 1.090305
C12 H34 1.091469
C13 H35 1.082408
C13 C15 1.392679
C14 C16 1.385342
C15 C16 1.390348
C15 H36 1.081358
C16 H37 1.082574
C17 H38 1.093838
C17 H39 1.091602
C17 C19 1.525638
C18 C20 1.521246
C18 H40 1.094345
C18 H41 1.090055
C19 H43 1.093482
C19 H42 1.094274
C19 C21 1.522591
C20 H45 1.093911
C20 H44 1.094057
C20 C22 1.524785
C21 C24 1.521015
C21 H46 1.093994
C21 H47 1.094425
C22 H49 1.094520
C22 C25 1.520283
C22 H48 1.094066
C24 H52 1.091651
C24 H50 1.090765
C24 H51 1.092052
C25 H54 1.091367
C25 H53 1.091463
C25 H55 1.090740
C26 H56 1.089708
C26 H57 1.088480
C26 H58 1.085674

Solvation input

CPCM Dielectric -0.03238100Eh

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 -1514.91072444 Eh
Nuclear Repulsion 2823.95181658 Eh
Electronic Energy -4338.86254102 Eh
One Electron Energy -7686.86523391 Eh
Two Electron Energy 3348.00269288 Eh
Potential Energy -3024.00793378 Eh
Kinetic Energy 1509.09720933 Eh
Virial Ratio 2.00385231
Dispersion correction -0.034625632 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.77973 13.69835 -0.08138
y -13.10526 12.16376 -0.94150
z -32.21469 30.02662 -2.18808
μ [Debye] 6.05819

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91072444 Eh
Final Single Point Energy -1514.94535008
CPCM Dielectric -0.032381 Eh
Nuclear Repulsion 2823.95181658 Eh
Dispersion correction -0.034625632 Eh

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