GENERAL INFO

Title: Carbosulfan_CONF1780_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386562
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 1.725584
S1 N5 1.650997
O2 C10 1.340605
O2 C7 1.463159
O3 C14 1.374958
O3 C23 1.346134
O4 C23 1.208461
N5 C17 1.460768
N5 C18 1.459328
N6 C23 1.357628
N6 C26 1.457382
C7 C11 1.512286
C7 C8 1.545667
C7 C12 1.519049
C8 H27 1.094204
C8 H28 1.090948
C8 C9 1.498143
C9 C10 1.386341
C9 C13 1.381688
C10 C14 1.382917
C11 H30 1.091250
C11 H29 1.090970
C11 H31 1.090535
C12 H32 1.091028
C12 H33 1.092078
C12 H34 1.090736
C13 H35 1.082790
C13 C15 1.393309
C14 C16 1.387012
C15 H36 1.081785
C15 C16 1.389423
C16 H37 1.083168
C17 C19 1.521853
C17 H38 1.090518
C17 H39 1.097282
C18 C20 1.523935
C18 H41 1.094052
C18 H40 1.091797
C19 H43 1.094111
C19 H42 1.094388
C19 C21 1.524246
C20 H44 1.093729
C20 H45 1.094709
C20 C22 1.523589
C21 H47 1.094438
C21 H46 1.094261
C21 C24 1.520479
C22 H48 1.094519
C22 C25 1.520828
C22 H49 1.094418
C24 H52 1.091049
C24 H50 1.091872
C24 H51 1.091830
C25 H55 1.091907
C25 H54 1.091798
C25 H53 1.091116
C26 H56 1.089279
C26 H57 1.091360
C26 H58 1.086159

Solvation input

CPCM Dielectric -0.02758474Eh

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 -1514.92692133 Eh
Nuclear Repulsion 2668.16713175 Eh
Electronic Energy -4183.09405309 Eh
One Electron Energy -7375.50217022 Eh
Two Electron Energy 3192.40811713 Eh
Potential Energy -3024.02009986 Eh
Kinetic Energy 1509.09317853 Eh
Virial Ratio 2.00386573
Dispersion correction -0.029466228 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.66127 13.43753 -0.22373
y 17.46367 -17.57092 -0.10725
z -15.75147 15.18795 -0.56352
μ [Debye] 1.56504

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92692133 Eh
Final Single Point Energy -1514.95638756
CPCM Dielectric -0.02758474 Eh
Nuclear Repulsion 2668.16713175 Eh
Dispersion correction -0.029466228 Eh

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