ferimzone_Z_CONF12_octanol

Title:	ferimzone_Z_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401699
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
ferimzone_Z_CONF12_octanol
N	-0.329840	1.366450	0.137559
N	0.249462	0.157872	0.165155
N	2.003023	-1.250630	0.430509
N	2.329224	1.099301	0.567598
C	-2.479840	0.278673	-0.279417
C	-2.802782	-0.161612	-1.568114
C	-1.583358	1.450097	-0.074965
C	-3.004720	-0.372269	0.835617
C	-3.664625	-1.249369	-1.697674
C	-2.268254	0.522563	-2.791761
C	-3.860690	-1.452365	0.687410
C	-4.192782	-1.889287	-0.586962
C	-2.208558	2.805134	-0.103693
C	3.294670	-1.447664	0.657830
C	3.624130	0.899367	0.793038
C	1.584495	0.014367	0.399425
C	4.162538	-0.378699	0.849693
C	3.788010	-2.856984	0.705788
C	4.484825	2.105611	0.985673
H	-2.743051	-0.024523	1.828086
H	-3.923301	-1.601636	-2.689546
H	-1.286438	0.966202	-2.627698
H	-2.179071	-0.176788	-3.623173
H	-2.935713	1.323625	-3.118515
H	-4.264191	-1.948247	1.560721
H	-4.861149	-2.730931	-0.717291
H	-2.712049	2.983730	-1.057257
H	-2.971654	2.896198	0.673208
H	-1.464465	3.586373	0.046451
H	5.216424	-0.537427	1.035631
H	-0.290396	-0.692095	0.043582
H	4.214729	-3.083060	1.684686
H	2.984015	-3.563341	0.509716
H	4.578734	-3.017916	-0.028592
H	5.293120	2.127246	0.252802
H	3.904971	3.020986	0.887742
H	4.951741	2.095654	1.972110

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	N2	1.340527
N1	C7	1.274155
N2	C16	1.363007
N2	H31	1.014234
N3	C16	1.332798
N3	C14	1.326216
N4	C16	1.326644
N4	C15	1.329503
C5	C7	1.489199
C5	C8	1.393745
C5	C6	1.399601
C6	C9	1.393834
C6	C10	1.500376
C7	C13	1.492590
C8	H20	1.083694
C8	C11	1.386094
C9	H21	1.083889
C9	C12	1.386408
C10	H22	1.089814
C10	H24	1.092689
C10	H23	1.090088
C11	C12	1.387519
C11	H25	1.082305
C12	H26	1.082619
C13	H28	1.092787
C13	H29	1.089290
C13	H27	1.093016
C14	C17	1.390213
C14	C18	1.493944
C15	C19	1.494299
C15	C17	1.388001
C17	H30	1.081870
C18	H32	1.091531
C18	H33	1.088022
C18	H34	1.091081
C19	H37	1.091406
C19	H36	1.087995
C19	H35	1.091288

Solvation input


CPCM Dielectric	-0.02426488Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-801.51965101	Eh
Nuclear Repulsion	1349.20327991	Eh
Electronic Energy	-2150.72293092	Eh
One Electron Energy	-3764.18389081	Eh
Two Electron Energy	1613.46095989	Eh
Potential Energy	-1599.44770204	Eh
Kinetic Energy	797.92805103	Eh
Virial Ratio	2.00450116
Dispersion correction	-0.014748828	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.47538	-1.60244	-0.12706
y	1.52720	-2.24186	-0.71465
z	-3.18895	2.94923	-0.23972
μ [Debye]			1.94301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-801.51965101	Eh
Final Single Point Energy	-801.53439984
CPCM Dielectric	-0.02426488	Eh
Nuclear Repulsion	1349.20327991	Eh
Dispersion correction	-0.014748828	Eh

Report data

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