GENERAL INFO

Title: Cartap-hydrochloride_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343289
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 1.805363
S1 C13 1.787486
S2 C14 1.796278
S2 C10 1.810123
O3 C13 1.206812
O4 C14 1.202858
N5 C8 1.447986
N5 C12 1.441581
N5 C11 1.442468
N6 C13 1.351502
N6 H27 1.004568
N6 H26 1.003653
N7 C14 1.354586
N7 H29 1.006817
N7 H28 1.005818
C8 C9 1.524770
C8 C10 1.537844
C8 H15 1.091010
C9 H16 1.089020
C9 H17 1.091548
C10 H19 1.092698
C10 H18 1.090273
C11 H20 1.089488
C11 H21 1.100363
C11 H22 1.091602
C12 H25 1.090736
C12 H23 1.091304
C12 H24 1.100897

Total SCF energy

Value Units
Total Energy -1386.99303015 Eh
Nuclear Repulsion 1222.84314098 Eh
Electronic Energy -2609.83617113 Eh
One Electron Energy -4336.76685810 Eh
Two Electron Energy 1726.93068698 Eh
Potential Energy -2770.15378438 Eh
Kinetic Energy 1383.16075423 Eh
Virial Ratio 2.00277067
Dispersion correction -0.014353880 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.46963 12.67241 0.20278
y 1.66114 -2.84027 -1.17913
z -2.36043 2.20754 -0.15289
μ [Debye] 3.06584

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1386.99303015 Eh
Final Single Point Energy -1387.00738402
Nuclear Repulsion 1222.84314098 Eh
Dispersion correction -0.014353880 Eh

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