TS-Vav_T1_irc

Title:	TS-Vav_T1_irc
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/480246
Program:	Orca 6.0.1 - RELEASE
Author:	Hölter, Niklas
Formula:	C15H14N2O
Calculation type:	Single point
Method:	DFT ( M062X )

JOB |

Atomic coordinates [Å]

32
TS-Vav_T1_irc
O	1.356721	0.869486	1.968323
C	1.578390	0.128858	1.019376
N	2.896449	0.102052	0.498482
C	3.911147	0.905108	0.929184
C	5.016852	0.562944	0.206473
C	4.575252	-0.475540	-0.650159
N	3.301275	-0.747211	-0.469771
C	0.553122	-0.685347	0.430483
C	0.561402	-1.550554	-0.788874
C	-0.892593	-2.046840	-0.963091
C	-0.786467	-0.676267	1.067203
C	-1.615291	-1.612385	0.276350
C	-1.814533	0.225892	0.418718
C	-1.574966	0.940008	-0.794890
C	-2.523923	1.808692	-1.289969
C	-3.714601	2.051593	-0.600017
C	-3.926709	1.424206	0.635328
C	-3.000595	0.550037	1.150686
H	3.745629	1.636105	1.701112
H	6.001693	0.991308	0.275637
H	5.142660	-1.027070	-1.384085
H	0.942930	-1.013442	-1.658938
H	1.248017	-2.387404	-0.638149
H	-0.933656	-3.132140	-1.064067
H	-1.341283	-1.628475	-1.869251
H	-3.164486	0.075831	2.111506
H	-2.476230	-2.115790	0.687662
H	-0.649062	0.794064	-1.337998
H	-2.329070	2.324551	-2.222559
H	-4.448556	2.738603	-0.998856
H	-4.824632	1.639956	1.201690
H	-0.814888	-0.670830	2.152460

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C2	1.223996
C2	N3	1.417508
C2	C8	1.435583
N3	C4	1.363824
N3	N7	1.350054
C4	H19	1.075930
C4	C5	1.364541
C5	H20	1.076193
C5	C6	1.416784
C6	N7	1.315052
C6	H21	1.079252
C8	C11	1.483238
C8	C9	1.495153
C9	H22	1.091359
C9	H23	1.092921
C9	C10	1.546206
C10	H24	1.090760
C10	C12	1.499086
C10	H25	1.094293
C11	C13	1.513718
C11	H32	1.085643
C11	C12	1.479430
C12	H27	1.078800
C13	C18	1.430940
C13	C14	1.428355
C14	C15	1.378490
C14	H28	1.083312
C15	H29	1.083422
C15	C16	1.397408
C16	C17	1.401671
C16	H30	1.081548
C17	C18	1.373846
C17	H31	1.083319
C18	H26	1.083931

Solvation input


CPCM Dielectric	-0.04252687810068Eh
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	-764.59439014257725	Eh
Nuclear Repulsion	1243.27847334215312	Eh
Electronic Energy	-2007.83032786628928	Eh
One Electron Energy	-3505.04050184055268	Eh
Two Electron Energy	1497.21017397426340	Eh
Potential Energy	-1525.39434080313049	Eh
Kinetic Energy	760.79995066055312	Eh
Virial Ratio	2.00498743392232

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-6.958087675	2.384357141	-4.573730534
y	-2.854549229	2.394821212	-0.459728017
z	-5.112732309	3.498465397	-1.614266913
μ [Debye]			12.383596686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-764.59439014	Eh
Dispersion correction	-0.00173002	Eh
Final Single Point Energy	-764.59612016	Eh
CPCM Dielectric	-0.04252688	Eh
Nuclear Repulsion	1243.27847334	Eh
Zero point vibrational energy	0.25752297	Eh


Total enthalpy	-764.32438353	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01779454	Eh
Rotational entropy	0.01570234	Eh
Translational entropy	0.02010102	Eh
Final entropy	0.0535979	Eh
Final Gibbs free energy	-764.37798142	Eh

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