GENERAL INFO

Title: 2ab_S0_Opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485541
Program: Orca 6.0.1 - RELEASE
Author: Hölter, Niklas
Formula: C6H9NO
Calculation type: Geometry optimization Minimum
Method: DFT ( M062X )

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 1.224365
C2 C8 1.510632
C2 N3 1.354510
N3 C4 1.409335
N3 H9 1.009943
C4 H10 1.081575
C4 C5 1.328992
C5 C6 1.495549
C5 C7 1.506248
C6 H11 1.093639
C6 H12 1.089709
C6 H13 1.092920
C7 C8 1.526691
C7 H14 1.091007
C7 H15 1.096192
C8 H16 1.087984
C8 H17 1.095598

Solvation input

CPCM Dielectric -0.01647745622703Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
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 -364.03611480725931 Eh
Nuclear Repulsion 370.36127986136063 Eh
Electronic Energy -734.38091542328550 Eh
One Electron Energy -1226.35152664571547 Eh
Two Electron Energy 491.97061122242997 Eh
Potential Energy -726.39102002134553 Eh
Kinetic Energy 362.35490521408622 Eh
Virial Ratio 2.00463967665121

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.793540436 -0.006130609 0.787409827
y -9.450300679 7.582647586 -1.867653093
z 0.780593621 -1.073099565 -0.292505943
μ [Debye] 5.205228739

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -364.03611481 Eh
Dispersion correction -0.00039527 Eh
Final Single Point Energy -364.03717996 Eh
CPCM Dielectric -0.01647746 Eh
Nuclear Repulsion 370.36127986 Eh
Zero point vibrational energy 0.14487883 Eh
Total enthalpy -363.88387498 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00757437 Eh
Rotational entropy 0.01330736 Eh
Translational entropy 0.01902088 Eh
Final entropy 0.03990261 Eh
Final Gibbs free energy -363.92377759 Eh

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