GENERAL INFO

Title: Carbosulfan_CONF105_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386360
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 1.654861
S1 N6 1.730904
O2 C10 1.344144
O2 C7 1.465434
O3 C14 1.375519
O3 C23 1.345756
O4 C23 1.211399
N5 C18 1.464033
N5 C17 1.460677
N6 C26 1.458380
N6 C23 1.354063
C7 C12 1.512835
C7 C8 1.545742
C7 C11 1.519349
C8 H27 1.090819
C8 H28 1.093839
C8 C9 1.498981
C9 C13 1.382338
C9 C10 1.385644
C10 C14 1.384786
C11 H30 1.090643
C11 H31 1.092495
C11 H29 1.091698
C12 H32 1.090839
C12 H33 1.090081
C12 H34 1.091482
C13 C15 1.393324
C13 H35 1.082393
C14 C16 1.386573
C15 C16 1.389480
C15 H36 1.081477
C16 H37 1.082643
C17 H38 1.094934
C17 H39 1.091614
C17 C19 1.523953
C18 C20 1.519079
C18 H41 1.093524
C18 H40 1.092486
C19 H43 1.093559
C19 H42 1.094613
C19 C21 1.522835
C20 H45 1.091679
C20 H44 1.094116
C20 C22 1.526354
C21 C24 1.520597
C21 H46 1.094222
C21 H47 1.094038
C22 H49 1.094999
C22 H48 1.092631
C22 C25 1.522228
C24 H52 1.091781
C24 H50 1.090750
C24 H51 1.091663
C25 H53 1.092052
C25 H54 1.091126
C25 H55 1.090717
C26 H56 1.086297
C26 H57 1.090783
C26 H58 1.090551

Solvation input

CPCM Dielectric -0.03335802Eh

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 -1514.91184871 Eh
Nuclear Repulsion 2861.73096358 Eh
Electronic Energy -4376.64281230 Eh
One Electron Energy -7762.37777676 Eh
Two Electron Energy 3385.73496446 Eh
Potential Energy -3023.99509221 Eh
Kinetic Energy 1509.08324350 Eh
Virial Ratio 2.00386235
Dispersion correction -0.036627530 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.97585 12.82313 -0.15272
y -16.00499 14.96958 -1.03541
z -27.35289 25.12606 -2.22683
μ [Debye] 6.25415

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91184871 Eh
Final Single Point Energy -1514.94847624
CPCM Dielectric -0.03335802 Eh
Nuclear Repulsion 2861.73096358 Eh
Dispersion correction -0.036627530 Eh

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