GENERAL INFO

Title: Int-B_D1_Opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485551
Program: Orca 6.0.1 - RELEASE
Author: Hölter, Niklas
Formula: C6H8NO
Calculation type: Geometry optimization Minimum
Method: DFT ( M062X )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 2
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C2 1.223866
C2 N3 1.359109
C2 C8 1.510075
N3 C4 1.383503
N3 H9 1.011797
C4 C5 1.398427
C4 H10 1.078919
C5 C6 1.505729
C5 C7 1.365142
C6 H12 1.088837
C6 H13 1.091116
C6 H11 1.091106
C7 C8 1.494896
C7 H14 1.083066
C8 H16 1.096466
C8 H15 1.096472

Solvation input

CPCM Dielectric -0.01632787711268Eh

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 -363.39704686112447 Eh
Nuclear Repulsion 357.86649874121628 Eh
Electronic Energy -721.24721418474974 Eh
One Electron Energy -1200.61735416561487 Eh
Two Electron Energy 479.37013998086513 Eh
Potential Energy -725.13213316548263 Eh
Kinetic Energy 361.73508630435822 Eh
Virial Ratio 2.00459441348017

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 8.273051412 -6.462404704 1.810646708
y -1.822156354 2.204692088 0.382535734
z 0.950943409 -0.641072780 0.309870629
μ [Debye] 4.769374184

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -363.39704686 Eh
Dispersion correction -0.00034733 Eh
Final Single Point Energy -363.39789736 Eh
CPCM Dielectric -0.01632788 Eh
Nuclear Repulsion 357.86649874 Eh
Zero point vibrational energy 0.13088173 Eh
<S^2> 0.771 (expected value: 0.75)
Total enthalpy -363.25834123 Eh
Electronic entropy 0.00065446 Eh
Vibrational entropy 0.00823001 Eh
Rotational entropy 0.01328378 Eh
Translational entropy 0.01900798 Eh
Final entropy 0.04117622 Eh
Final Gibbs free energy -363.29951745 Eh

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