E1_MeCN_hess

Title:	E1_MeCN_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292218
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C17H27N5
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

49
E1_MeCN_hess
C	-1.622460	-2.032740	-0.168140
N	-2.468150	-0.968670	0.355950
C	-3.698210	-1.432650	0.985150
C	-2.167720	0.315090	0.258410
N	-1.427680	0.756820	-0.818240
C	-0.252260	1.582830	-0.587340
C	0.078440	2.417870	-1.778400
C	-0.365850	2.088280	-2.994710
C	-1.231590	0.948050	-3.179340
C	-1.748260	0.335200	-2.109280
N	0.893740	0.714360	-0.193860
C	1.613020	0.045780	-1.122270
C	2.579030	-0.843850	-0.778560
C	2.869880	-1.103560	0.589260
C	2.110270	-0.361790	1.535340
C	1.157210	0.509160	1.116250
N	3.794510	-1.979720	0.957810
C	4.549300	-2.715010	-0.044360
C	4.067760	-2.211830	2.366910
N	-2.567480	1.202950	1.155380
C	-2.731350	0.872550	2.564430
C	-2.868180	2.585740	0.810660
H	-0.648820	-1.662530	-0.472400
H	-2.101900	-2.523680	-1.014580
H	-1.472610	-2.768130	0.621270
H	-3.506680	-1.865100	1.966200
H	-4.128740	-2.200620	0.344180
H	-4.416910	-0.623640	1.075020
H	-0.412920	2.229460	0.274250
H	0.698890	3.284720	-1.599680
H	-0.097600	2.691960	-3.851520
H	-1.517850	0.622350	-4.167670
H	-2.473560	-0.461100	-2.189960
H	1.389600	0.251510	-2.158600
H	3.110090	-1.336410	-1.578230
H	2.263140	-0.461820	2.598700
H	0.569420	1.077690	1.824150
H	5.129320	-2.041910	-0.676600
H	3.890380	-3.311370	-0.676070
H	5.239010	-3.388700	0.452180
H	4.416560	-1.302980	2.858690
H	3.181400	-2.575690	2.887890
H	4.844180	-2.963210	2.460300
H	-3.782620	0.804420	2.841320
H	-2.269230	1.667760	3.148150
H	-2.228340	-0.059330	2.805520
H	-2.867350	2.732800	-0.265180
H	-2.151120	3.263990	1.273850
H	-3.860800	2.824910	1.190410

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	1.456745
C1	H24	1.089654
C1	H25	1.089230
C1	H23	1.085175
N2	C3	1.457470
N2	C4	1.322048
C3	H26	1.089108
C3	H27	1.089026
C3	H28	1.085865
C4	N5	1.379116
C4	N20	1.323880
N5	C6	1.455067
N5	C10	1.395464
C6	C7	1.491737
C6	N11	1.490766
C6	H29	1.089165
C7	C8	1.336201
C7	H30	1.080892
C8	C9	1.443509
C8	H31	1.081902
C9	C10	1.336997
C9	H32	1.079269
C10	H33	1.080122
N11	C16	1.352003
N11	C12	1.351410
C12	C13	1.357481
C12	H34	1.079917
C13	C14	1.422313
C13	H35	1.078940
C14	C15	1.422075
C14	N17	1.326057
C15	C16	1.357392
C15	H36	1.078939
C16	H37	1.081594
N17	C18	1.454202
N17	C19	1.453996
C18	H38	1.090511
C18	H39	1.090357
C18	H40	1.084486
C19	H41	1.090650
C19	H42	1.090618
C19	H43	1.084491
N20	C21	1.456516
N20	C22	1.456489
C21	H45	1.089331
C21	H44	1.089256
C21	H46	1.086068
C22	H48	1.090295
C22	H49	1.089361
C22	H47	1.085845

Solvation input


CPCM Dielectric	-0.23415848Eh
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	-935.50359396	Eh
Nuclear Repulsion	1954.92112101	Eh
Electronic Energy	-2890.42471498	Eh
One Electron Energy	-5107.86245044	Eh
Two Electron Energy	2217.43773547	Eh
Potential Energy	-1863.59229076	Eh
Kinetic Energy	928.08869680	Eh
Virial Ratio	2.00798943
Dispersion correction	-0.037761991	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-3.01670	2.35501	-0.66169
y	-7.59567	6.86755	-0.72812
z	9.36310	-7.74912	1.61399
μ [Debye]			4.80457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-935.50359396	Eh
Final Single Point Energy	-935.44792168
CPCM Dielectric	-0.23415848	Eh
Nuclear Repulsion	1954.92112101	Eh
Zero point vibrational energy	0.4234553	Eh
Dispersion correction	-0.037761991	Eh


Total enthalpy	-935.00024045	Eh
Final Gibbs free energy	-935.07342983	Eh

Report data

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