A3_hess

Title:	A3_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292027
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C15H22N4
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

41
A3_hess
C	-0.725151	-0.070952	2.413078
N	-0.456074	-0.986937	1.309851
C	-0.059339	-0.443616	0.069912
N	1.244730	0.336153	0.262451
C	2.399893	-0.344611	0.122913
C	3.598893	0.221093	0.483807
C	3.618699	1.500190	1.016663
C	2.418437	2.173585	1.186200
C	1.244136	1.567140	0.813285
N	0.130655	-1.426502	-0.924632
C	0.560588	-0.990672	-2.248637
C	-0.935302	-2.419481	-1.057154
N	-1.122780	0.549323	-0.407413
C	-0.824645	1.511618	-1.303597
C	-1.815920	2.259864	-1.889641
C	-3.142238	2.003131	-1.577125
C	-3.433836	0.982710	-0.686236
C	-2.408825	0.263728	-0.120458
C	0.336904	-2.116312	1.795973
H	0.191389	0.302282	2.884235
H	-1.281982	-0.620202	3.169872
H	-1.336010	0.780930	2.124016
H	2.335023	-1.342946	-0.281504
H	4.504280	-0.351164	0.346457
H	4.552962	1.962177	1.304349
H	2.378478	3.165893	1.609981
H	0.300240	2.072396	0.947622
H	-0.254744	-0.549349	-2.833062
H	0.909897	-1.869002	-2.788114
H	1.389480	-0.286856	-2.222172
H	-1.306455	-2.760217	-0.096996
H	-1.780155	-2.036831	-1.641121
H	-0.528002	-3.279050	-1.586328
H	0.211872	1.688735	-1.546404
H	-1.537402	3.032756	-2.590261
H	-3.935397	2.582627	-2.028876
H	-4.450398	0.731360	-0.422520
H	-2.589878	-0.547031	0.568421
H	0.595285	-2.811282	1.004507
H	-0.257666	-2.650175	2.534906
H	1.260457	-1.784604	2.283854

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	1.458952
C1	H20	1.096056
C1	H21	1.088335
C1	H22	1.087386
N2	C19	1.463085
N2	C3	1.410690
C3	N4	1.531570
C3	N13	1.531233
C3	N10	1.411127
N4	C9	1.348609
N4	C5	1.348077
C5	C6	1.373997
C5	H23	1.079089
C6	C7	1.385791
C6	H24	1.079847
C7	C8	1.386662
C7	H25	1.081223
C8	C9	1.373253
C8	H26	1.079751
C9	H27	1.079013
N10	C12	1.462817
N10	C11	1.458691
C11	H28	1.095940
C11	H29	1.088355
C11	H30	1.087713
C12	H32	1.096000
C12	H33	1.088475
C12	H31	1.084324
N13	C14	1.348348
N13	C18	1.348265
C14	C15	1.373297
C14	H34	1.079210
C15	C16	1.386614
C15	H35	1.079723
C16	C17	1.385630
C16	H36	1.081201
C17	C18	1.373931
C17	H37	1.079871
C18	H38	1.079196
C19	H41	1.095905
C19	H40	1.088368
C19	H39	1.084510

Solvation input


CPCM Dielectric	-0.22564097Eh
Parameters:
Epsilon	9.0800
Refrac	1.4240
Epsilon function type	CPCM
Radii (Å):
C	2.0400
N	1.8600
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-801.74778930	Eh
Nuclear Repulsion	1590.58014724	Eh
Electronic Energy	-2392.32793654	Eh
One Electron Energy	-4204.19757527	Eh
Two Electron Energy	1811.86963874	Eh
Potential Energy	-1597.12911872	Eh
Kinetic Energy	795.38132943	Eh
Virial Ratio	2.00800429
Dispersion correction	-0.033811133	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-1.11182	1.29415	0.18233
y	-8.07229	9.44588	1.37359
z	1.30983	-1.53243	-0.22260
μ [Debye]			3.56718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-801.7477893	Eh
Final Single Point Energy	-801.69894518
CPCM Dielectric	-0.22564097	Eh
Nuclear Repulsion	1590.58014724	Eh
Zero point vibrational energy	0.35194822	Eh
Dispersion correction	-0.033811133	Eh


Total enthalpy	-801.32822986	Eh
Final Gibbs free energy	-801.38944095	Eh

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