GENERAL INFO

Title: 9b_MeCN_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292209
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C8H8O3
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 O2 1.415945
C1 H14 1.092594
C1 H13 1.092459
C1 H12 1.086824
O2 C3 1.337164
C3 C4 1.399346
C3 C11 1.395830
C4 C5 1.377825
C4 H15 1.082578
C5 C6 1.398468
C5 H16 1.081272
C6 C7 1.475816
C6 C10 1.391581
C7 O8 1.329498
C7 O9 1.208859
O8 H17 0.968695
C10 C11 1.384326
C10 H18 1.082048
C11 H19 1.081130

Solvation input

CPCM Dielectric -0.01738276Eh

Parameters:
Epsilon 36.6000
Refrac 1.3440
Epsilon function type CPCM

Radii (Å):
C 2.0400
O 1.8240
H 1.3200

Total SCF energy

Value Units
Total Energy -534.24462908 Eh
Nuclear Repulsion 577.66862936 Eh
Electronic Energy -1111.91325844 Eh
One Electron Energy -1873.73577296 Eh
Two Electron Energy 761.82251452 Eh
Potential Energy -1064.68738184 Eh
Kinetic Energy 530.44275276 Eh
Virial Ratio 2.00716736
Dispersion correction -0.010742324 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.18476 -8.14487 1.03989
y -0.11736 -0.15297 -0.27033
z -0.86332 0.52120 -0.34211
μ [Debye] 2.86614

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -534.24462908 Eh
Final Single Point Energy -534.2152201
CPCM Dielectric -0.01738276 Eh
Nuclear Repulsion 577.66862936 Eh
Zero point vibrational energy 0.15278159 Eh
Dispersion correction -0.010742324 Eh
Total enthalpy -534.05204917 Eh
Final Gibbs free energy -534.09700368 Eh

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