GENERAL INFO

Title: TS-3av_OSS_neb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480250
Program: Orca 6.0.1 - RELEASE
Author: Hölter, Niklas
Formula: C15H14N2O
Calculation type: Broken symmetry
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 1.249613
C2 C8 1.378978
C2 N3 1.456671
N3 C4 1.352858
N3 N7 1.343423
C4 C5 1.373675
C4 H20 1.076137
C5 H21 1.076381
C5 C6 1.409074
C6 H32 1.079342
C6 N7 1.323662
C8 C9 1.505289
C8 C11 1.511967
C9 H22 1.094872
C9 H23 1.086441
C9 C10 1.535178
C10 H25 1.098380
C10 C12 1.447692
C10 H24 1.103167
C11 C12 1.460358
C11 C13 1.544117
C11 H27 1.090658
C12 H29 1.087450
C13 C14 1.395864
C13 C18 1.390923
C14 C15 1.387272
C14 H19 1.084486
C15 C16 1.390824
C15 H30 1.082511
C16 C17 1.389790
C16 H31 1.082604
C17 C18 1.389588
C17 H26 1.082604
C18 H28 1.083053

Solvation input

CPCM Dielectric -0.04734189397840Eh

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 -764.59711308443548 Eh
Nuclear Repulsion 1236.86630471231592 Eh
Electronic Energy -2001.41605696239094 Eh
One Electron Energy -3492.16909111508721 Eh
Two Electron Energy 1490.75303415269627 Eh
Potential Energy -1525.47697693943292 Eh
Kinetic Energy 760.87986385499744 Eh
Virial Ratio 2.00488546143225

IR spectrum / Vibrational frequencies

Selected frequency :

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -7.687081185 4.074018513 -3.613062671
y -4.896222025 2.116278785 -2.779943240
z -0.960890086 1.659290435 0.698400350
μ [Debye] 11.722641575

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:
All Homo/Lumo range:

Final results

Total Energy -764.59711308 Eh
Dispersion correction -0.0017554 Eh
Final Single Point Energy -764.60050896 Eh
CPCM Dielectric -0.04734189 Eh
Nuclear Repulsion 1236.86630471 Eh
Zero point vibrational energy 0.25699342 Eh
<S^2> 0 (expected value: 0)
<S^2> 0 (expected value: 0)
<S^2> 0 (expected value: 0)
<S^2> 0 (expected value: 0)
<S^2> 0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> 0 (expected value: 0)
<S^2> 0 (expected value: 0)
<S^2> 0 (expected value: 0)
<S^2> 0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> 0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> 0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> 0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> 0 (expected value: 0)
<S^2> 0 (expected value: 0)
<S^2> 0 (expected value: 0)
<S^2> 0 (expected value: 0)
<S^2> 0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> 0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> 0 (expected value: 0)
<S^2> 0 (expected value: 0)
<S^2> 0 (expected value: 0)
<S^2> 0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> 0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> 0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> 0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> 0 (expected value: 0)
<S^2> 0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> 0 (expected value: 0)
<S^2> 0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> 0 (expected value: 0)
<S^2> 0 (expected value: 0)
<S^2> 0 (expected value: 0)
<S^2> 0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> 0 (expected value: 0)
<S^2> 0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> 0 (expected value: 0)
<S^2> 0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> -0 (expected value: 0)
<S^2> -0 (expected value: 0)
Total enthalpy -764.32833163 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01984537 Eh
Rotational entropy 0.01573882 Eh
Translational entropy 0.02010102 Eh
Final entropy 0.0556852 Eh
Final Gibbs free energy -764.38401684 Eh

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