GENERAL INFO

Title: XYLAZINE_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285745
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C12H17N2S
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 C6 1.385169
C1 C2 1.384834
C1 H7 1.082172
C2 C3 1.389510
C2 H8 1.082434
C3 C10 1.503149
C3 C4 1.396366
C4 N18 1.439977
C4 C5 1.396804
C5 C14 1.503206
C5 C6 1.389118
C6 H9 1.082449
C10 H12 1.091675
C10 H11 1.091346
C10 H13 1.087375
C14 H15 1.092124
C14 H16 1.090980
C14 H17 1.087368
N18 C19 1.327101
N18 H32 1.008014
C19 S27 1.729309
C19 N28 1.317295
C20 S27 1.812318
C20 C23 1.516854
C20 H24 1.088967
C20 H31 1.088684
C21 C23 1.515019
C21 N28 1.463085
C21 H30 1.092219
C21 H25 1.088380
H22 N28 1.011407
C23 H29 1.091205
C23 H26 1.090233

Total SCF energy

Value Units
Total Energy -975.07593128 Eh
Nuclear Repulsion 1120.36373156 Eh
Electronic Energy -2095.43966284 Eh
One Electron Energy -3537.35653508 Eh
Two Electron Energy 1441.91687224 Eh
Potential Energy -1946.25999047 Eh
Kinetic Energy 971.18405919 Eh
Virial Ratio 2.00400735
Dispersion correction -0.014577303 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.12263 -0.40198 -1.52461
y -1.51730 1.48255 -0.03476
z 5.84568 -5.18154 0.66414
μ [Debye] 4.22789

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -975.07593128 Eh
Nuclear Repulsion 1120.36373156 Eh
Zero point vibrational energy 0.27729832 Eh
Dispersion correction -0.014577303 Eh

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