GENERAL INFO

Title: Carbosulfan_CONF476_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386234
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 1.723292
S1 N5 1.664374
O2 C10 1.341519
O2 C7 1.467446
O3 C14 1.378188
O3 C23 1.344636
O4 C23 1.211383
N5 C18 1.464227
N5 C17 1.465524
N6 C26 1.459036
N6 C23 1.357068
C7 C8 1.545288
C7 C11 1.512230
C7 C12 1.517881
C8 H28 1.090762
C8 H27 1.093427
C8 C9 1.497623
C9 C10 1.385996
C9 C13 1.381893
C10 C14 1.384226
C11 H30 1.090223
C11 H31 1.091141
C11 H29 1.090954
C12 H34 1.091752
C12 H33 1.090776
C12 H32 1.090356
C13 C15 1.393187
C13 H35 1.082449
C14 C16 1.386664
C15 C16 1.389327
C15 H36 1.081376
C16 H37 1.082628
C17 H38 1.090665
C17 C19 1.521504
C17 H39 1.097682
C18 C20 1.519261
C18 H41 1.097145
C18 H40 1.090376
C19 H43 1.094053
C19 H42 1.093755
C19 C21 1.523512
C20 H44 1.094156
C20 H45 1.092291
C20 C22 1.525552
C21 H47 1.093869
C21 C24 1.520414
C21 H46 1.094100
C22 H49 1.093665
C22 C25 1.522229
C22 H48 1.092658
C24 H52 1.091602
C24 H51 1.090655
C24 H50 1.091491
C25 H53 1.090791
C25 H55 1.091100
C25 H54 1.092107
C26 H57 1.085659
C26 H58 1.088838
C26 H56 1.090171

Solvation input

CPCM Dielectric -0.03281122Eh

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 -1514.91329060 Eh
Nuclear Repulsion 2762.86141523 Eh
Electronic Energy -4277.77470583 Eh
One Electron Energy -7564.99245687 Eh
Two Electron Energy 3287.21775104 Eh
Potential Energy -3024.00728609 Eh
Kinetic Energy 1509.09399549 Eh
Virial Ratio 2.00385615
Dispersion correction -0.032694676 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.67882 20.55548 -0.12334
y -12.91399 11.84993 -1.06405
z -29.71264 28.07024 -1.64240
μ [Debye] 4.98405

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.9132906 Eh
Final Single Point Energy -1514.94598527
CPCM Dielectric -0.03281122 Eh
Nuclear Repulsion 2762.86141523 Eh
Dispersion correction -0.032694676 Eh

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