GENERAL INFO

Title: Carbosulfan_CONF264_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386519
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 1.653067
S1 N6 1.727038
O2 C10 1.339707
O2 C7 1.463870
O3 C14 1.374516
O3 C23 1.346213
O4 C23 1.208255
N5 C18 1.463112
N5 C17 1.459931
N6 C23 1.356578
N6 C26 1.457689
C7 C12 1.513554
C7 C11 1.517713
C7 C8 1.549470
C8 H27 1.091434
C8 C9 1.497750
C8 H28 1.093369
C9 C13 1.382575
C9 C10 1.384694
C10 C14 1.384789
C11 H31 1.091306
C11 H29 1.091051
C11 H30 1.092229
C12 H32 1.090919
C12 H33 1.090742
C12 H34 1.091291
C13 C15 1.392642
C13 H35 1.082823
C14 C16 1.385822
C15 C16 1.389960
C15 H36 1.081714
C16 H37 1.082872
C17 H38 1.094114
C17 H39 1.092484
C17 C19 1.525965
C18 H41 1.095154
C18 C20 1.520435
C18 H40 1.092706
C19 C21 1.526564
C19 H42 1.094778
C19 H43 1.092403
C20 H45 1.091642
C20 H44 1.094532
C20 C22 1.526161
C21 H47 1.092974
C21 C24 1.522698
C21 H46 1.094536
C22 H49 1.094923
C22 H48 1.093048
C22 C25 1.522275
C24 H52 1.090994
C24 H50 1.091196
C24 H51 1.092360
C25 H55 1.092495
C25 H53 1.091365
C25 H54 1.091341
C26 H57 1.089880
C26 H58 1.085708
C26 H56 1.090712

Solvation input

CPCM Dielectric -0.02668621Eh

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 -1514.92425332 Eh
Nuclear Repulsion 2826.38938396 Eh
Electronic Energy -4341.31363728 Eh
One Electron Energy -7691.66883637 Eh
Two Electron Energy 3350.35519909 Eh
Potential Energy -3024.01004157 Eh
Kinetic Energy 1509.08578825 Eh
Virial Ratio 2.00386888
Dispersion correction -0.034901835 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.71608 15.56252 -0.15357
y -14.47977 13.38336 -1.09641
z -28.43232 26.52159 -1.91073
μ [Debye] 5.61304

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92425332 Eh
Final Single Point Energy -1514.95915516
CPCM Dielectric -0.02668621 Eh
Nuclear Repulsion 2826.38938396 Eh
Dispersion correction -0.034901835 Eh

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