GENERAL INFO

Title: TMU_MeCN_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292212
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C5H12N2O
Calculation type: Single point Minimum
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C2 1.226176
C2 N3 1.370463
C2 N6 1.369136
N3 C5 1.449918
N3 C4 1.445356
C4 H9 1.094786
C4 H11 1.090110
C4 H10 1.087019
C5 H14 1.093751
C5 H12 1.091761
C5 H13 1.086130
N6 C8 1.449998
N6 C7 1.445870
C7 H17 1.094750
C7 H16 1.089839
C7 H15 1.086881
C8 H20 1.093196
C8 H19 1.091929
C8 H18 1.086187

Solvation input

CPCM Dielectric -0.01413528Eh

Parameters:
Epsilon 36.6000
Refrac 1.3440
Epsilon function type CPCM

Radii (Å):
O 1.8240
C 2.0400
N 1.8600
H 1.3200

Total SCF energy

Value Units
Total Energy -381.70683877 Eh
Nuclear Repulsion 417.11877441 Eh
Electronic Energy -798.82561318 Eh
One Electron Energy -1345.15357030 Eh
Two Electron Energy 546.32795713 Eh
Potential Energy -760.52012016 Eh
Kinetic Energy 378.81328139 Eh
Virial Ratio 2.00763848
Dispersion correction -0.010188078 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.08315 0.75014 -0.33301
y 2.98611 -2.03788 0.94824
z 5.11663 -3.48202 1.63461
μ [Debye] 4.87734

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -381.70683877 Eh
CPCM Dielectric -0.01413528 Eh
Nuclear Repulsion 417.11877441 Eh
Zero point vibrational energy 0.18110153 Eh
Dispersion correction -0.010188078 Eh

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