GENERAL INFO

Title: Cartap-hydrochloride_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343264
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H15N3O2S2
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 C13 1.790851
S1 C9 1.810197
S2 C10 1.807276
S2 C14 1.788023
O3 C13 1.213944
O4 C14 1.214950
N5 C12 1.446573
N5 C8 1.451398
N5 C11 1.445571
N6 H26 1.006984
N6 C13 1.337601
N6 H27 1.008712
N7 C14 1.339182
N7 H29 1.008269
N7 H28 1.006792
C8 C10 1.524891
C8 C9 1.537821
C8 H15 1.091162
C9 H16 1.092607
C9 H17 1.090441
C10 H19 1.089224
C10 H18 1.091543
C11 H21 1.090939
C11 H20 1.100199
C11 H22 1.091968
C12 H25 1.090624
C12 H24 1.091818
C12 H23 1.099628

Solvation input

CPCM Dielectric -0.03857182Eh

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 -1387.02086438 Eh
Nuclear Repulsion 1218.20148805 Eh
Electronic Energy -2605.22235243 Eh
One Electron Energy -4328.49709607 Eh
Two Electron Energy 1723.27474364 Eh
Potential Energy -2770.10603579 Eh
Kinetic Energy 1383.08517141 Eh
Virial Ratio 2.00284559
Dispersion correction -0.014097758 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.00189 12.57231 0.57042
y 2.36358 -1.53914 0.82444
z -3.64500 4.16209 0.51708
μ [Debye] 2.86722

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1387.02086438 Eh
Final Single Point Energy -1387.03496214
CPCM Dielectric -0.03857182 Eh
Nuclear Repulsion 1218.20148805 Eh
Dispersion correction -0.014097758 Eh

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