C1-TS_MeCN_hess

Title:	C1-TS_MeCN_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292042
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C17H27N5
Calculation type:	Single point
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

49
C1-TS_MeCN_hess
C	-0.762710	-0.591170	2.634670
N	-1.476440	-1.242040	1.549920
C	-1.384230	-0.832900	0.258950
N	-1.946930	0.526560	-0.004560
C	-1.520480	1.283310	-1.035380
C	-2.099860	2.499780	-1.291220
C	-3.134920	2.947010	-0.480850
C	-3.569500	2.146060	0.562970
C	-2.959590	0.934450	0.780640
N	0.478790	-0.275340	0.059390
C	1.027710	0.818920	0.606420
C	2.352340	1.136040	0.489900
C	3.222510	0.289690	-0.239830
C	2.614080	-0.839580	-0.836230
C	1.275690	-1.068230	-0.662310
N	4.527640	0.547590	-0.364570
C	5.103720	1.721250	0.263780
C	5.375130	-0.341400	-1.136450
N	-1.666840	-1.712570	-0.710340
C	-1.218100	-3.100810	-0.618240
C	-2.351070	-1.409300	-1.963310
C	-2.341010	-2.357310	1.929920
H	-1.216590	-0.900420	3.571780
H	0.288730	-0.877330	2.656970
H	-0.836240	0.495030	2.595230
H	-0.719620	0.894340	-1.643620
H	-1.735950	3.085290	-2.122180
H	-3.598760	3.906130	-0.665690
H	-4.376540	2.447730	1.213540
H	-3.270040	0.272490	1.574410
H	0.380150	1.485760	1.160760
H	2.698870	2.041730	0.964410
H	3.172070	-1.539170	-1.439870
H	0.826420	-1.921770	-1.145240
H	6.172240	1.738270	0.075670
H	4.954780	1.710200	1.344920
H	4.676910	2.643280	-0.135460
H	5.377470	-1.351470	-0.722710
H	5.057650	-0.394960	-2.179500
H	6.394520	0.029830	-1.116440
H	-2.066880	-3.769610	-0.476580
H	-0.725150	-3.374890	-1.550530
H	-0.513220	-3.245040	0.195350
H	-1.646590	-1.154700	-2.755760
H	-2.893160	-2.303480	-2.262690
H	-3.085340	-0.617170	-1.853430
H	-3.089190	-2.548420	1.166180
H	-2.868640	-2.079470	2.840650
H	-1.781450	-3.272700	2.123770

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	1.452489
C1	H24	1.089913
C1	H25	1.089400
C1	H23	1.086194
N2	C22	1.461406
N2	C3	1.357388
C3	N4	1.494724
C3	N19	1.339108
N4	C5	1.348006
N4	C9	1.344765
C5	C6	1.371472
C5	H26	1.078253
C6	C7	1.388547
C6	H27	1.079698
C7	C8	1.385619
C7	H28	1.081307
C8	C9	1.373816
C8	H29	1.079611
C9	H30	1.079185
N10	C11	1.340880
N10	C15	1.335880
C11	C12	1.367036
C11	H31	1.082267
C12	C13	1.416337
C12	H32	1.079591
C13	C14	1.414613
C13	N16	1.336202
C14	C15	1.368874
C14	H33	1.079426
C15	H34	1.078701
N16	C18	1.450635
N16	C17	1.450576
C17	H37	1.091650
C17	H36	1.091407
C17	H35	1.085085
C18	H39	1.091611
C18	H38	1.091525
C18	H40	1.085066
N19	C20	1.461869
N19	C21	1.459478
C20	H41	1.089857
C20	H42	1.089626
C20	H43	1.086088
C21	H44	1.090454
C21	H45	1.087680
C21	H46	1.085678
C22	H49	1.090240
C22	H48	1.088585
C22	H47	1.086092

Solvation input


CPCM Dielectric	-0.23285551Eh
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	-935.46367846	Eh
Nuclear Repulsion	1951.02942805	Eh
Electronic Energy	-2886.49310651	Eh
One Electron Energy	-5100.78209672	Eh
Two Electron Energy	2214.28899021	Eh
Potential Energy	-1863.48479748	Eh
Kinetic Energy	928.02111903	Eh
Virial Ratio	2.00801982
Dispersion correction	-0.038186878	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	5.23123	-7.69165	-2.46041
y	-8.08065	8.70965	0.62900
z	1.32946	-1.59443	-0.26497
μ [Debye]			6.49005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-935.46367846	Eh
Final Single Point Energy	-935.40780969
CPCM Dielectric	-0.23285551	Eh
Nuclear Repulsion	1951.02942805	Eh
Zero point vibrational energy	0.42192168	Eh
Dispersion correction	-0.038186878	Eh


Total enthalpy	-934.9621112	Eh
Final Gibbs free energy	-935.03425271	Eh

Report data

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