GENERAL INFO

Title: Cartap-hydrochloride_CONF71_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343270
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 C9 1.815153
S1 C13 1.794944
S2 C10 1.805029
S2 C14 1.786794
O3 C13 1.203301
O4 C14 1.205226
N5 C12 1.438710
N5 C11 1.440570
N5 C8 1.443904
N6 H26 1.003659
N6 C13 1.350572
N6 H27 1.004875
N7 H28 1.003320
N7 H29 1.004530
N7 C14 1.351838
C8 C9 1.539490
C8 H15 1.094214
C8 C10 1.524417
C9 H17 1.091004
C9 H16 1.090930
C10 H19 1.089747
C10 H18 1.091048
C11 H20 1.092121
C11 H21 1.089060
C11 H22 1.101205
C12 H24 1.091799
C12 H23 1.090761
C12 H25 1.102451

Total SCF energy

Value Units
Total Energy -1386.99036262 Eh
Nuclear Repulsion 1198.59183060 Eh
Electronic Energy -2585.58219321 Eh
One Electron Energy -4288.25349487 Eh
Two Electron Energy 1702.67130166 Eh
Potential Energy -2770.15255200 Eh
Kinetic Energy 1383.16218939 Eh
Virial Ratio 2.00276770
Dispersion correction -0.013343859 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.30235 10.72878 -0.57357
y 1.78933 -2.04251 -0.25318
z -0.66920 1.53379 0.86458
μ [Debye] 2.71460

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1386.99036262 Eh
Final Single Point Energy -1387.00370648
Nuclear Repulsion 1198.5918306 Eh
Dispersion correction -0.013343859 Eh

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