GENERAL INFO

Title: Carbosulfan_CONF67_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386428
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 1.650709
S1 N6 1.727804
O2 C10 1.340968
O2 C7 1.462940
O3 C14 1.375099
O3 C23 1.347567
O4 C23 1.208569
N5 C18 1.457631
N5 C17 1.463004
N6 C23 1.355077
N6 C26 1.457407
C7 C8 1.546948
C7 C12 1.512897
C7 C11 1.518499
C8 H27 1.091070
C8 H28 1.094085
C8 C9 1.498489
C9 C10 1.384341
C9 C13 1.382479
C10 C14 1.383291
C11 H29 1.090793
C11 H31 1.091143
C11 H30 1.091911
C12 H32 1.091181
C12 H33 1.090526
C12 H34 1.091495
C13 H35 1.082780
C13 C15 1.393083
C14 C16 1.385382
C15 C16 1.390537
C15 H36 1.081728
C16 H37 1.082891
C17 H38 1.093061
C17 H39 1.094398
C17 C19 1.520584
C18 H40 1.091155
C18 C20 1.526466
C18 H41 1.095798
C19 H42 1.092585
C19 H43 1.093733
C19 C21 1.527197
C20 H45 1.093608
C20 C22 1.526151
C20 H44 1.093621
C21 C24 1.522599
C21 H46 1.094562
C21 H47 1.093150
C22 H48 1.092943
C22 C25 1.522536
C22 H49 1.094761
C24 H51 1.091990
C24 H52 1.091068
C24 H50 1.091356
C25 H53 1.091164
C25 H55 1.091051
C25 H54 1.092164
C26 H56 1.089463
C26 H57 1.090479
C26 H58 1.085687

Solvation input

CPCM Dielectric -0.02614258Eh

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 -1514.92421246 Eh
Nuclear Repulsion 2846.01048097 Eh
Electronic Energy -4360.93469343 Eh
One Electron Energy -7731.15025101 Eh
Two Electron Energy 3370.21555758 Eh
Potential Energy -3024.02070808 Eh
Kinetic Energy 1509.09649562 Eh
Virial Ratio 2.00386173
Dispersion correction -0.035988765 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.08070 3.98021 -0.10049
y -1.10857 0.13969 -0.96888
z -29.05930 27.12019 -1.93911
μ [Debye] 5.51574

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92421246 Eh
Final Single Point Energy -1514.96020123
CPCM Dielectric -0.02614258 Eh
Nuclear Repulsion 2846.01048097 Eh
Dispersion correction -0.035988765 Eh

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