GENERAL INFO

Title: Carbosulfan_CONF1707_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386568
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 1.660299
S1 N6 1.723122
O2 C10 1.340493
O2 C7 1.461507
O3 C14 1.375294
O3 C23 1.347012
O4 C23 1.208237
N5 C17 1.461747
N5 C18 1.463478
N6 C23 1.358088
N6 C26 1.457883
C7 C8 1.546618
C7 C11 1.512562
C7 C12 1.518922
C8 H28 1.091000
C8 H27 1.094101
C8 C9 1.498891
C9 C10 1.385290
C9 C13 1.382068
C10 C14 1.383520
C11 H30 1.091153
C11 H31 1.091363
C11 H29 1.090503
C12 H32 1.092023
C12 H34 1.091065
C12 H33 1.090691
C13 C15 1.393219
C13 H35 1.082752
C14 C16 1.386101
C15 C16 1.390009
C15 H36 1.081740
C16 H37 1.082893
C17 H39 1.091808
C17 C19 1.518303
C17 H38 1.098758
C18 C20 1.522200
C18 H41 1.089311
C18 H40 1.097144
C19 H42 1.093360
C19 H43 1.094169
C19 C21 1.523773
C20 H45 1.094133
C20 H44 1.094152
C20 C22 1.523880
C21 H47 1.094310
C21 C24 1.520348
C21 H46 1.094432
C22 H48 1.094383
C22 C25 1.520507
C22 H49 1.094629
C24 H50 1.091045
C24 H52 1.091832
C24 H51 1.091872
C25 H54 1.091781
C25 H53 1.091064
C25 H55 1.091900
C26 H57 1.090401
C26 H58 1.085916
C26 H56 1.089805

Solvation input

CPCM Dielectric -0.02626739Eh

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 -1514.92684469 Eh
Nuclear Repulsion 2730.62351290 Eh
Electronic Energy -4245.55035759 Eh
One Electron Energy -7500.23930761 Eh
Two Electron Energy 3254.68895002 Eh
Potential Energy -3024.02860927 Eh
Kinetic Energy 1509.10176459 Eh
Virial Ratio 2.00385997
Dispersion correction -0.030558012 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.28415 20.42030 0.13615
y -6.51266 5.69030 -0.82236
z -31.06907 29.28197 -1.78710
μ [Debye] 5.01227

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92684469 Eh
Final Single Point Energy -1514.9574027
CPCM Dielectric -0.02626739 Eh
Nuclear Repulsion 2730.6235129 Eh
Dispersion correction -0.030558012 Eh

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