GENERAL INFO

Title: Carbosulfan_CONF68_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386206
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 1.654249
S1 N6 1.731361
O2 C10 1.341277
O2 C7 1.466031
O3 C23 1.346766
O3 C14 1.377112
O4 C23 1.211687
N5 C18 1.460083
N5 C17 1.464128
N6 C23 1.352833
N6 C26 1.458970
C7 C8 1.547657
C7 C12 1.513268
C7 C11 1.517022
C8 H27 1.090951
C8 H28 1.093342
C8 C9 1.497664
C9 C10 1.383887
C9 C13 1.382804
C10 C14 1.383991
C11 H30 1.090365
C11 H29 1.090833
C11 H31 1.091597
C12 H34 1.090203
C12 H33 1.091169
C12 H32 1.091385
C13 H35 1.082463
C13 C15 1.392997
C14 C16 1.385423
C15 C16 1.390576
C15 H36 1.081426
C16 H37 1.082606
C17 H38 1.092240
C17 H39 1.094286
C17 C19 1.519420
C18 H40 1.090928
C18 C20 1.526531
C18 H41 1.095169
C19 H42 1.092336
C19 H43 1.093173
C19 C21 1.527545
C20 H45 1.093455
C20 C22 1.526187
C20 H44 1.093439
C21 C24 1.522550
C21 H46 1.094155
C21 H47 1.092710
C22 C25 1.522644
C22 H49 1.094455
C22 H48 1.092506
C24 H52 1.092005
C24 H50 1.091272
C24 H51 1.090941
C25 H53 1.090856
C25 H55 1.090778
C25 H54 1.091952
C26 H58 1.090381
C26 H57 1.090081
C26 H56 1.085926

Solvation input

CPCM Dielectric -0.03261519Eh

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 -1514.91060786 Eh
Nuclear Repulsion 2868.75559814 Eh
Electronic Energy -4383.66620600 Eh
One Electron Energy -7776.71220289 Eh
Two Electron Energy 3393.04599689 Eh
Potential Energy -3024.00653115 Eh
Kinetic Energy 1509.09592329 Eh
Virial Ratio 2.00385309
Dispersion correction -0.037443739 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.23159 3.05658 -0.17501
y -2.20131 1.05323 -1.14808
z -29.19906 27.08517 -2.11389
μ [Debye] 6.13055

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91060786 Eh
Final Single Point Energy -1514.9480516
CPCM Dielectric -0.03261519 Eh
Nuclear Repulsion 2868.75559814 Eh
Dispersion correction -0.037443739 Eh

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