GENERAL INFO

Title: Carbosulfan_CONF338_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386504
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 1.643276
S1 N6 1.724943
O2 C10 1.339574
O2 C7 1.463906
O3 C14 1.374182
O3 C23 1.348718
O4 C23 1.208329
N5 C17 1.458055
N5 C18 1.457248
N6 C23 1.355394
N6 C26 1.457263
C7 C8 1.550708
C7 C11 1.513998
C7 C12 1.517068
C8 H28 1.091660
C8 H27 1.093278
C8 C9 1.497444
C9 C10 1.383510
C9 C13 1.382783
C10 C14 1.384232
C11 H29 1.091406
C11 H31 1.090716
C11 H30 1.091709
C12 H33 1.091755
C12 H34 1.090783
C12 H32 1.091428
C13 H35 1.082822
C13 C15 1.392621
C14 C16 1.385202
C15 C16 1.390508
C15 H36 1.081692
C16 H37 1.082867
C17 H38 1.096187
C17 H39 1.091144
C17 C19 1.524286
C18 H40 1.092750
C18 C20 1.524161
C18 H41 1.089076
C19 C21 1.520721
C19 H42 1.095104
C19 H43 1.094824
C20 H45 1.094356
C20 H44 1.094796
C20 C22 1.525972
C21 H47 1.093234
C21 H46 1.094293
C21 C24 1.521304
C22 H48 1.093085
C22 C25 1.522649
C22 H49 1.094685
C24 H52 1.092172
C24 H50 1.092212
C24 H51 1.091243
C25 H55 1.092221
C25 H53 1.091511
C25 H54 1.091139
C26 H56 1.090169
C26 H58 1.085636
C26 H57 1.089013

Solvation input

CPCM Dielectric -0.02645468Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1514.92191528 Eh
Nuclear Repulsion 2846.51768931 Eh
Electronic Energy -4361.43960459 Eh
One Electron Energy -7732.14587806 Eh
Two Electron Energy 3370.70627346 Eh
Potential Energy -3024.02083118 Eh
Kinetic Energy 1509.09891590 Eh
Virial Ratio 2.00385859
Dispersion correction -0.035720952 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.25802 13.03490 -0.22312
y -12.62665 11.96066 -0.66599
z -29.40703 27.32232 -2.08471
μ [Debye] 5.59157

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92191528 Eh
Final Single Point Energy -1514.95763624
CPCM Dielectric -0.02645468 Eh
Nuclear Repulsion 2846.51768931 Eh
Dispersion correction -0.035720952 Eh

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