GENERAL INFO

Title: Tricyclazole_0c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285143
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C9H8N3S
Calculation type: Geometry optimization Minimum
Method: ( Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C2 1.499632
C1 H15 1.091459
C1 H16 1.091280
C1 H14 1.087006
C2 C3 1.396656
C2 C13 1.385073
C3 C4 1.386537
C3 H17 1.082691
C4 C5 1.387461
C4 H18 1.081072
C5 C6 1.377397
C5 H19 1.081557
C6 S7 1.786167
C6 C13 1.397321
S7 C8 1.757197
S7 H21 1.353021
C8 N12 1.360436
C8 N9 1.286926
N9 N10 1.365145
N10 C11 1.307735
C11 N12 1.363656
C11 H20 1.076231
N12 C13 1.410894

Total SCF energy

Value Units
Total Energy -909.93512074 Eh
Nuclear Repulsion 859.78108672 Eh
Electronic Energy -1769.71620746 Eh
One Electron Energy -2931.20706298 Eh
Two Electron Energy 1161.49085553 Eh
Potential Energy -1816.52047479 Eh
Kinetic Energy 906.58535406 Eh
Virial Ratio 2.00369493
Dispersion correction -0.008114854 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -11.00010 8.89547 -2.10463
y 6.82104 -7.83122 -1.01018
z 1.23176 -0.77948 0.45228
μ [Debye] 6.04418

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -909.93512074 Eh
Nuclear Repulsion 859.78108672 Eh
Zero point vibrational energy 0.15915488 Eh
Dispersion correction -0.008114854 Eh

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