GENERAL INFO

Title: Carbosulfan_CONF654_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386210
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 1.661865
S1 N6 1.728076
O2 C10 1.343755
O2 C7 1.465347
O3 C14 1.377352
O3 C23 1.345306
O4 C23 1.211330
N5 C18 1.462464
N5 C17 1.465558
N6 C23 1.355572
N6 C26 1.458816
C7 C8 1.543018
C7 C11 1.519198
C7 C12 1.511657
C8 H27 1.090418
C8 C9 1.498426
C8 H28 1.094030
C9 C13 1.381639
C9 C10 1.385914
C10 C14 1.384002
C11 H29 1.091805
C11 H31 1.090203
C11 H30 1.090759
C12 H32 1.090088
C12 H33 1.090985
C12 H34 1.090710
C13 H35 1.082364
C13 C15 1.393439
C14 C16 1.386754
C15 H36 1.081379
C15 C16 1.389186
C16 H37 1.082546
C17 H38 1.090140
C17 H39 1.094940
C17 C19 1.523779
C18 H40 1.091482
C18 H41 1.098309
C18 C20 1.517907
C19 H43 1.093421
C19 H42 1.093068
C19 C21 1.527505
C20 H45 1.094268
C20 C22 1.522417
C20 H44 1.093054
C21 C24 1.523067
C21 H47 1.094084
C21 H46 1.092589
C22 H49 1.092415
C22 C25 1.521032
C22 H48 1.094422
C24 H52 1.090718
C24 H50 1.091008
C24 H51 1.092082
C25 H53 1.091618
C25 H55 1.090707
C25 H54 1.091691
C26 H58 1.090282
C26 H57 1.085291
C26 H56 1.088950

Solvation input

CPCM Dielectric -0.03149764Eh

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 -1514.91015927 Eh
Nuclear Repulsion 2787.24708018 Eh
Electronic Energy -4302.15723945 Eh
One Electron Energy -7613.75486641 Eh
Two Electron Energy 3311.59762696 Eh
Potential Energy -3024.00988306 Eh
Kinetic Energy 1509.09972378 Eh
Virial Ratio 2.00385027
Dispersion correction -0.033462810 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.09826 17.44334 -0.65492
y -3.03843 1.60232 -1.43611
z -26.90606 25.48500 -1.42106
μ [Debye] 5.39840

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91015927 Eh
Final Single Point Energy -1514.94362208
CPCM Dielectric -0.03149764 Eh
Nuclear Repulsion 2787.24708018 Eh
Dispersion correction -0.033462810 Eh

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