E1-TS_MeCN_hess

Title:	E1-TS_MeCN_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292043
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C17H27N5
Calculation type:	Single point
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

49
E1-TS_MeCN_hess
C	-1.443400	-1.896760	-0.322580
N	-2.448120	-0.980550	0.213610
C	-3.571140	-1.648570	0.866140
C	-2.362150	0.326670	0.139400
N	-1.626870	0.885120	-0.933380
C	-0.628710	1.773030	-0.654540
C	-0.059290	2.478910	-1.733330
C	-0.361900	2.118750	-3.011510
C	-1.276480	1.068900	-3.261540
C	-1.900430	0.479070	-2.219380
N	0.998030	0.548430	-0.026890
C	1.916280	0.151210	-0.902350
C	2.964080	-0.674040	-0.576000
C	3.101970	-1.135350	0.754020
C	2.121410	-0.686540	1.670520
C	1.112550	0.135820	1.235050
N	4.103890	-1.948030	1.125970
C	5.086320	-2.385310	0.154870
C	4.218930	-2.376520	2.504770
N	-2.920210	1.169930	0.979420
C	-3.143730	0.845870	2.384850
C	-3.361150	2.507700	0.587370
H	-0.588780	-1.372630	-0.733550
H	-1.893490	-2.519000	-1.093990
H	-1.096690	-2.532450	0.490760
H	-4.428300	-0.987050	0.939240
H	-3.295490	-2.018110	1.852120
H	-3.848210	-2.496370	0.242550
H	-0.610430	2.183440	0.344120
H	0.628920	3.280590	-1.510950
H	0.083280	2.648220	-3.842880
H	-1.518130	0.761500	-4.267420
H	-2.660370	-0.279760	-2.336750
H	1.809570	0.514940	-1.919410
H	3.664340	-0.949370	-1.350380
H	2.142310	-0.970130	2.712160
H	0.357180	0.481460	1.933570
H	5.636280	-1.544600	-0.273680
H	5.803600	-3.038430	0.641730
H	4.625860	-2.946190	-0.661160
H	4.370570	-1.532670	3.181510
H	3.333620	-2.925050	2.833110
H	5.073210	-3.038500	2.603650
H	-4.192220	0.632360	2.583590
H	-2.525930	0.008030	2.692590
H	-2.847640	1.716900	2.966780
H	-3.352480	2.635290	-0.490320
H	-2.732620	3.264560	1.054750
H	-4.383800	2.637550	0.937550

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
C1	N2	1.461644
C1	H25	1.088959
C1	H24	1.088502
C1	H23	1.083505
N2	C3	1.460555
N2	C4	1.312144
C3	H27	1.088439
C3	H28	1.088300
C3	H26	1.085208
C4	N5	1.415401
C4	N20	1.314592
N5	C10	1.376048
N5	C6	1.364719
C6	C7	1.409359
C6	H29	1.079858
C7	C8	1.361996
C7	H30	1.079711
C8	C9	1.414622
C8	H31	1.081527
C9	C10	1.350300
C9	H32	1.079205
C10	H33	1.080327
N11	C16	1.332612
N11	C12	1.329435
C12	C13	1.373108
C12	H34	1.085402
C13	C14	1.414487
C13	H35	1.079738
C14	C15	1.415239
C14	N17	1.342624
C15	C16	1.372483
C15	H36	1.079756
C16	H37	1.085348
N17	C18	1.448937
N17	C19	1.448422
C18	H38	1.092202
C18	H40	1.092023
C18	H39	1.085398
C19	H41	1.092270
C19	H42	1.092001
C19	H43	1.085260
N20	C22	1.462108
N20	C21	1.459524
C21	H46	1.088579
C21	H44	1.088308
C21	H45	1.085521
C22	H48	1.089188
C22	H49	1.088715
C22	H47	1.085251

Solvation input


CPCM Dielectric	-0.23889515Eh
Parameters:
Epsilon	36.6000
Refrac	1.3440
Epsilon function type	CPCM
Radii (Å):
C	2.0400
N	1.8600
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-935.47669669	Eh
Nuclear Repulsion	1913.01142428	Eh
Electronic Energy	-2848.48812097	Eh
One Electron Energy	-5025.09389733	Eh
Two Electron Energy	2176.60577635	Eh
Potential Energy	-1863.53522856	Eh
Kinetic Energy	928.05853186	Eh
Virial Ratio	2.00799321
Dispersion correction	-0.037097746	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-2.30505	-1.40391	-3.70896
y	-7.86882	8.27444	0.40562
z	8.94762	-8.86015	0.08747
μ [Debye]			9.48623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-935.47669669	Eh
Final Single Point Energy	-935.42324657
CPCM Dielectric	-0.23889515	Eh
Nuclear Repulsion	1913.01142428	Eh
Zero point vibrational energy	0.42113156	Eh
Dispersion correction	-0.037097746	Eh


Total enthalpy	-934.97778236	Eh
Final Gibbs free energy	-935.05161768	Eh

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