GENERAL INFO

Title: Carbosulfan_CONF25_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386276
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 1.727360
S1 N5 1.653170
O2 C10 1.342579
O2 C7 1.465066
O3 C14 1.376300
O3 C23 1.345538
O4 C23 1.211446
N5 C18 1.461467
N5 C17 1.463776
N6 C23 1.356521
N6 C26 1.457453
C7 C8 1.544686
C7 C11 1.511576
C7 C12 1.518208
C8 H28 1.090472
C8 H27 1.093737
C8 C9 1.498018
C9 C10 1.385714
C9 C13 1.381763
C10 C14 1.383030
C11 H30 1.090710
C11 H31 1.090791
C11 H29 1.090055
C12 H32 1.091652
C12 H34 1.090672
C12 H33 1.089942
C13 C15 1.393385
C13 H35 1.082351
C14 C16 1.386657
C15 C16 1.389229
C15 H36 1.081311
C16 H37 1.082660
C17 H38 1.090887
C17 H39 1.096142
C17 C19 1.522638
C18 C20 1.518848
C18 H40 1.091949
C18 H41 1.096636
C19 C21 1.522711
C19 H42 1.094891
C19 H43 1.094134
C20 C22 1.523445
C20 H44 1.093976
C20 H45 1.092185
C21 H47 1.094305
C21 H46 1.092335
C21 C24 1.520585
C22 C25 1.520698
C22 H48 1.093489
C22 H49 1.094020
C24 H52 1.091635
C24 H50 1.090702
C24 H51 1.091573
C25 H53 1.091528
C25 H54 1.091514
C25 H55 1.090552
C26 H58 1.088704
C26 H57 1.085972
C26 H56 1.090481

Solvation input

CPCM Dielectric -0.03179672Eh

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 -1514.91228534 Eh
Nuclear Repulsion 2776.33726924 Eh
Electronic Energy -4291.24955458 Eh
One Electron Energy -7592.15374732 Eh
Two Electron Energy 3300.90419274 Eh
Potential Energy -3024.03068150 Eh
Kinetic Energy 1509.11839616 Eh
Virial Ratio 2.00383925
Dispersion correction -0.033007429 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.10988 16.94556 -0.16431
y -6.17257 5.01256 -1.16001
z -27.68240 26.09528 -1.58712
μ [Debye] 5.01422

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91228534 Eh
Final Single Point Energy -1514.94529277
CPCM Dielectric -0.03179672 Eh
Nuclear Repulsion 2776.33726924 Eh
Dispersion correction -0.033007429 Eh

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