GENERAL INFO

Title: 10a_MeCN_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292195
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C6H9N3
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
C1 C2 1.495107
C1 H12 1.091113
C1 H10 1.090068
C1 H11 1.088019
C2 C3 1.389835
C2 N9 1.327226
C3 C4 1.389616
C3 H13 1.080632
C4 C5 1.494832
C4 N6 1.327366
C5 H16 1.091055
C5 H14 1.090284
C5 H15 1.088109
N6 C7 1.335100
C7 N8 1.351587
C7 N9 1.335323
N8 H17 1.005252
N8 H18 1.005213

Solvation input

CPCM Dielectric -0.01477269Eh

Parameters:
Epsilon 36.6000
Refrac 1.3440
Epsilon function type CPCM

Radii (Å):
C 2.0400
N 1.8600
H 1.3200

Total SCF energy

Value Units
Total Energy -397.50320990 Eh
Nuclear Repulsion 435.20263610 Eh
Electronic Energy -832.70584601 Eh
One Electron Energy -1400.88492613 Eh
Two Electron Energy 568.17908012 Eh
Potential Energy -792.03504927 Eh
Kinetic Energy 394.53183937 Eh
Virial Ratio 2.00753138
Dispersion correction -0.009615539 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.09456 -1.05682 0.03773
y -4.87315 4.63430 -0.23885
z 0.38130 -0.07350 0.30780
μ [Debye] 0.99492

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -397.5032099 Eh
CPCM Dielectric -0.01477269 Eh
Nuclear Repulsion 435.2026361 Eh
Zero point vibrational energy 0.15282238 Eh
Dispersion correction -0.009615539 Eh

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