GENERAL INFO

Title: Carbosulfan_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386441
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 1.654251
S1 N6 1.728733
O2 C10 1.338696
O2 C7 1.464921
O3 C14 1.373356
O3 C23 1.347076
O4 C23 1.208296
N5 C18 1.463203
N5 C17 1.459672
N6 C26 1.457742
N6 C23 1.355564
C7 C8 1.551858
C7 C11 1.515649
C7 C12 1.515939
C8 H28 1.092156
C8 H27 1.092660
C8 C9 1.497587
C9 C13 1.383171
C9 C10 1.383896
C10 C14 1.385792
C11 H31 1.091593
C11 H30 1.090566
C11 H29 1.091689
C12 H32 1.091404
C12 H33 1.090875
C12 H34 1.091312
C13 C15 1.392368
C13 H35 1.082841
C14 C16 1.385370
C15 C16 1.390415
C15 H36 1.081740
C16 H37 1.082878
C17 H38 1.095410
C17 H39 1.092149
C17 C19 1.524495
C18 C20 1.517755
C18 H41 1.094411
C18 H40 1.093930
C19 H43 1.093338
C19 H42 1.094472
C19 C21 1.523095
C20 H45 1.091716
C20 H44 1.094453
C20 C22 1.524076
C21 C24 1.520883
C21 H46 1.094561
C21 H47 1.094386
C22 H49 1.094461
C22 H48 1.095002
C22 C25 1.520118
C24 H51 1.092132
C24 H52 1.091144
C24 H50 1.092023
C25 H53 1.092018
C25 H54 1.091910
C25 H55 1.091053
C26 H57 1.086253
C26 H58 1.091361
C26 H56 1.089765

Solvation input

CPCM Dielectric -0.02631751Eh

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 -1514.92646103 Eh
Nuclear Repulsion 2828.59340113 Eh
Electronic Energy -4343.51986216 Eh
One Electron Energy -7696.16124455 Eh
Two Electron Energy 3352.64138239 Eh
Potential Energy -3024.01432428 Eh
Kinetic Energy 1509.08786325 Eh
Virial Ratio 2.00386896
Dispersion correction -0.034301988 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.32349 12.08145 -0.24203
y -14.26989 13.08860 -1.18129
z -23.34351 21.46194 -1.88157
μ [Debye] 5.68041

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92646103 Eh
Final Single Point Energy -1514.96076302
CPCM Dielectric -0.02631751 Eh
Nuclear Repulsion 2828.59340113 Eh
Dispersion correction -0.034301988 Eh

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