ferimzone_E_CONF12_octanol

Title:	ferimzone_E_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401716
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_E_CONF12_octanol
N	-0.244709	1.317403	0.534327
N	0.275958	0.149764	0.131272
N	1.967110	-1.200168	-0.535430
N	2.384072	1.092425	-0.069461
C	-2.443030	0.246474	0.677362
C	-2.927748	-0.186112	-0.563051
C	-1.492066	1.387419	0.785870
C	-2.862047	-0.381621	1.849532
C	-3.831426	-1.248131	-0.584110
C	-2.545355	0.488054	-1.848482
C	-3.759865	-1.435613	1.808897
C	-4.246105	-1.869170	0.583408
C	-2.049455	2.697360	1.234013
C	3.247202	-1.377220	-0.833190
C	3.667594	0.911935	-0.365669
C	1.600854	0.026208	-0.165008
C	4.155098	-0.327173	-0.757881
C	3.684490	-2.743665	-1.248914
C	4.571637	2.097065	-0.262650
H	-2.478100	-0.039342	2.803331
H	-4.216141	-1.592818	-1.536952
H	-1.552457	0.934126	-1.821032
H	-2.566201	-0.216194	-2.680279
H	-3.249591	1.288603	-2.087866
H	-4.074856	-1.915576	2.726375
H	-4.948651	-2.691565	0.535992
H	-2.821640	3.045212	0.542843
H	-2.525320	2.606322	2.213435
H	-1.270883	3.456673	1.296189
H	5.200367	-0.470301	-0.997459
H	-0.289594	-0.689681	0.064108
H	2.841343	-3.429341	-1.301057
H	4.171565	-2.716475	-2.224857
H	4.412800	-3.146808	-0.542764
H	5.378891	1.909407	0.447366
H	5.039956	2.313259	-1.224418
H	4.025414	2.980432	0.061394

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	1.340496
N1	C7	1.274392
N2	C16	1.363230
N2	H31	1.014410
N3	C16	1.332424
N3	C14	1.326139
N4	C16	1.326416
N4	C15	1.329566
C5	C7	1.489249
C5	C8	1.394296
C5	C6	1.400252
C6	C9	1.394619
C6	C10	1.501019
C7	C13	1.492468
C8	H20	1.083653
C8	C11	1.385145
C9	H21	1.083846
C9	C12	1.385910
C10	H22	1.088844
C10	H24	1.092763
C10	H23	1.090085
C11	C12	1.387885
C11	H25	1.082289
C12	H26	1.082660
C13	H29	1.089310
C13	H28	1.092704
C13	H27	1.093154
C14	C17	1.390160
C14	C18	1.493727
C15	C19	1.494135
C15	C17	1.388121
C17	H30	1.081883
C18	H33	1.091076
C18	H32	1.088011
C18	H34	1.091608
C19	H37	1.087980
C19	H36	1.091357
C19	H35	1.091328

Solvation input


CPCM Dielectric	-0.02418116Eh
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	-801.51965793	Eh
Nuclear Repulsion	1353.10348985	Eh
Electronic Energy	-2154.62314778	Eh
One Electron Energy	-3771.98637064	Eh
Two Electron Energy	1617.36322286	Eh
Potential Energy	-1599.44918292	Eh
Kinetic Energy	797.92952499	Eh
Virial Ratio	2.00449931
Dispersion correction	-0.014840648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.05772	-1.24537	-0.18765
y	1.52683	-2.22438	-0.69756
z	-3.54949	3.21120	-0.33828
μ [Debye]			2.02745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-801.51965793	Eh
Final Single Point Energy	-801.53449858
CPCM Dielectric	-0.02418116	Eh
Nuclear Repulsion	1353.10348985	Eh
Dispersion correction	-0.014840648	Eh

Report data

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