TS-IVav_T1_neb_ts

Title:	TS-IVav_T1_neb_ts
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/480239
Program:	Orca 6.0.1 - RELEASE
Author:	Hölter, Niklas
Formula:	C15H14N2O
Calculation type:	Single point
Method:	DFT ( M062X )

JOB |

Atomic coordinates [Å]

32
TS-IVav_T1_neb_ts
O	1.231788	0.754857	2.063084
C	1.463903	0.064733	1.064803
N	2.749089	0.186772	0.467209
C	3.691663	1.086005	0.859026
C	4.785968	0.884642	0.062541
C	4.410535	-0.175700	-0.792725
N	3.184158	-0.591439	-0.543541
C	0.495156	-0.829483	0.524307
C	0.529715	-1.693094	-0.693353
C	-0.894298	-2.281637	-0.835963
C	-0.800566	-0.980205	1.190902
C	-1.743895	-1.635912	0.255360
C	-2.169819	-0.209520	0.033117
C	-1.633246	0.612399	-0.997487
C	-2.064400	1.918303	-1.146088
C	-3.047571	2.446207	-0.314436
C	-3.626158	1.633305	0.673142
C	-3.204444	0.339599	0.847426
H	3.494054	1.776814	1.659655
H	5.720010	1.418631	0.088152
H	4.987930	-0.647541	-1.572884
H	0.862961	-1.131122	-1.566696
H	1.276671	-2.480582	-0.561181
H	-0.873534	-3.357740	-0.672651
H	-1.307301	-2.105918	-1.829044
H	-0.999905	-0.699929	2.211596
H	-2.530164	-2.253654	0.677861
H	-0.901953	0.214614	-1.687804
H	-1.639713	2.528521	-1.933497
H	-3.379660	3.467909	-0.441330
H	-4.416993	2.027332	1.299164
H	-3.649986	-0.287167	1.611335

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

MOLECULAR INFO


Multiplicity	3
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C2	1.235602
C2	N3	1.422573
C2	C8	1.424861
N3	C4	1.360363
N3	N7	1.347781
C4	H19	1.075766
C4	C5	1.368371
C5	C6	1.413066
C5	H20	1.076213
C6	H21	1.079197
C6	N7	1.318686
C8	C11	1.464910
C8	C9	1.493223
C9	H23	1.093412
C9	H22	1.090685
C9	C10	1.547428
C10	H24	1.088623
C10	C12	1.526356
C10	H25	1.089797
C11	C12	1.481574
C11	H26	1.077083
C12	H27	1.085510
C12	C13	1.505124
C13	C18	1.426562
C13	C14	1.423238
C14	C15	1.383243
C14	H28	1.081462
C15	H29	1.082930
C15	C16	1.391745
C16	H30	1.081786
C16	C17	1.403881
C17	C18	1.371821
C17	H31	1.082858
C18	H32	1.083928

Solvation input


CPCM Dielectric	-0.01950586954519Eh
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	-764.58487518800791	Eh
Nuclear Repulsion	1232.86296253984187	Eh
Electronic Energy	-1997.42834094413456	Eh
One Electron Energy	-3483.05227249572090	Eh
Two Electron Energy	1485.62393155158634	Eh
Potential Energy	-1525.43315403082897	Eh
Kinetic Energy	760.84827884282117	Eh
Virial Ratio	2.00491109259111

IR spectrum / Vibrational frequencies

Selected frequency :

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-6.064831877	5.346054321	-0.718777556
y	-2.476505607	1.677159241	-0.799346366
z	-4.617205176	3.639721197	-0.977483979
μ [Debye]			3.693111540

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

All Homo/Lumo range:

Final results


Total Energy	-764.58487519	Eh
Dispersion correction	-0.0017931	Eh
Final Single Point Energy	-764.58861106	Eh
CPCM Dielectric	-0.01950587	Eh
Nuclear Repulsion	1232.86296254	Eh
Zero point vibrational energy	0.25714613	Eh
<S^2>	2.026	(expected value: 2)


Total enthalpy	-764.31638388	Eh
Electronic entropy	0.00103729	Eh
Vibrational entropy	0.01948073	Eh
Rotational entropy	0.0156966	Eh
Translational entropy	0.02010102	Eh
Final entropy	0.05631563	Eh
Final Gibbs free energy	-764.37269951	Eh

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