TS-Vav_T1_neb_ts

Title:	TS-Vav_T1_neb_ts
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/480244
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_neb_ts
O	1.355606	0.871885	1.965833
C	1.577938	0.129891	1.018109
N	2.896303	0.102462	0.498023
C	3.910511	0.906734	0.927630
C	5.016746	0.563376	0.206293
C	4.576175	-0.477623	-0.647812
N	3.302256	-0.749529	-0.467372
C	0.553148	-0.685419	0.429917
C	0.561635	-1.551097	-0.789103
C	-0.892653	-2.046215	-0.964185
C	-0.786367	-0.676796	1.066846
C	-1.615244	-1.612508	0.275604
C	-1.814618	0.225485	0.418839
C	-1.575099	0.940204	-0.794466
C	-2.524178	1.808895	-1.289262
C	-3.714595	2.051907	-0.598872
C	-3.926523	1.424138	0.636327
C	-3.000600	0.549409	1.151053
H	3.744213	1.639559	1.697662
H	6.001374	0.992297	0.275033
H	5.144288	-1.030869	-1.379907
H	0.944469	-1.014901	-1.659132
H	1.247282	-2.388576	-0.637225
H	-0.934517	-3.131345	-1.066576
H	-1.340810	-1.626372	-1.869931
H	-3.164149	0.075275	2.111967
H	-2.476058	-2.116255	0.686784
H	-0.649612	0.793750	-1.338171
H	-2.329010	2.325774	-2.221222
H	-4.448623	2.739006	-0.997431
H	-4.824619	1.639335	1.202636
H	-0.814668	-0.671877	2.152113

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	1.223996
C2	N3	1.417508
C2	C8	1.435582
N3	C4	1.363830
N3	N7	1.350064
C4	H19	1.075935
C4	C5	1.364543
C5	H20	1.076193
C5	C6	1.416784
C6	N7	1.315052
C6	H21	1.079257
C8	C11	1.483258
C8	C9	1.495152
C9	H22	1.091338
C9	H23	1.092955
C9	C10	1.546205
C10	H24	1.090754
C10	C12	1.499105
C10	H25	1.094298
C11	C13	1.513712
C11	H32	1.085647
C11	C12	1.479411
C12	H27	1.078810
C13	C18	1.430950
C13	C14	1.428391
C14	C15	1.378477
C14	H28	1.083324
C15	H29	1.083422
C15	C16	1.397421
C16	C17	1.401686
C16	H30	1.081550
C17	C18	1.373837
C17	H31	1.083325
C18	H26	1.083931

Solvation input


CPCM Dielectric	-0.01824672975564Eh
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	-764.58232854422420	Eh
Nuclear Repulsion	1243.60774425533623	Eh
Electronic Energy	-2008.17182036765803	Eh
One Electron Energy	-3504.44122414204867	Eh
Two Electron Energy	1496.26940377439064	Eh
Potential Energy	-1525.46658598664953	Eh
Kinetic Energy	760.88425744242522	Eh
Virial Ratio	2.00486022816956

IR spectrum / Vibrational frequencies

Selected frequency :

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-6.958087675	7.293035818	0.334948143
y	-2.854549229	1.760492485	-1.094056744
z	-5.112732309	4.380194918	-0.732537391
μ [Debye]			3.453256349

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

All Homo/Lumo range:

Final results


Total Energy	-764.58232854	Eh
Dispersion correction	-0.00173002	Eh
Final Single Point Energy	-764.59007564	Eh
CPCM Dielectric	-0.01824673	Eh
Nuclear Repulsion	1243.60774426	Eh
Zero point vibrational energy	0.25663737	Eh
<S^2>	2.035	(expected value: 2)


Total enthalpy	-764.31831759	Eh
Electronic entropy	0.00103729	Eh
Vibrational entropy	0.01960161	Eh
Rotational entropy	0.01570234	Eh
Translational entropy	0.02010102	Eh
Final entropy	0.05644226	Eh
Final Gibbs free energy	-764.37475984	Eh

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