GENERAL INFO

Title: Carbosulfan_CONF1247_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386611
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 1.725227
S1 N5 1.640193
O2 C10 1.340317
O2 C7 1.463446
O3 C23 1.347233
O3 C14 1.375949
O4 C23 1.208538
N5 C17 1.454139
N5 C18 1.458882
N6 C23 1.357425
N6 C26 1.456546
C7 C8 1.546583
C7 C11 1.512974
C7 C12 1.518842
C8 H28 1.091034
C8 H27 1.093907
C8 C9 1.498365
C9 C13 1.381877
C9 C10 1.385837
C10 C14 1.382937
C11 H30 1.091234
C11 H31 1.090582
C11 H29 1.090871
C12 H33 1.090759
C12 H34 1.091124
C12 H32 1.092159
C13 H35 1.082834
C13 C15 1.393433
C14 C16 1.386316
C15 C16 1.389516
C15 H36 1.081750
C16 H37 1.083574
C17 H38 1.095489
C17 C19 1.524379
C17 H39 1.091849
C18 C20 1.523362
C18 H40 1.094659
C18 H41 1.090338
C19 C21 1.522933
C19 H43 1.093187
C19 H42 1.094706
C20 H44 1.094169
C20 C22 1.525998
C20 H45 1.094952
C21 H47 1.094823
C21 C24 1.520636
C21 H46 1.094447
C22 H48 1.094607
C22 H49 1.093019
C22 C25 1.522977
C24 H52 1.092165
C24 H51 1.091067
C24 H50 1.091936
C25 H53 1.091165
C25 H54 1.091091
C25 H55 1.092209
C26 H58 1.089179
C26 H56 1.086374
C26 H57 1.090987

Solvation input

CPCM Dielectric -0.02824022Eh

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 -1514.92541046 Eh
Nuclear Repulsion 2676.75651583 Eh
Electronic Energy -4191.68192629 Eh
One Electron Energy -7392.78448205 Eh
Two Electron Energy 3201.10255577 Eh
Potential Energy -3024.01709182 Eh
Kinetic Energy 1509.09168137 Eh
Virial Ratio 2.00386572
Dispersion correction -0.030240487 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.67853 20.52006 -0.15847
y 13.95534 -13.43407 0.52128
z -5.24311 5.50469 0.26159
μ [Debye] 1.53620

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92541046 Eh
Final Single Point Energy -1514.95565094
CPCM Dielectric -0.02824022 Eh
Nuclear Repulsion 2676.75651583 Eh
Dispersion correction -0.030240487 Eh

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