ferimzone_E_CONF15_octanol

Title:	ferimzone_E_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401714
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_CONF15_octanol
N	-0.187708	1.262993	0.609376
N	0.296402	0.125743	0.089931
N	1.945603	-1.201019	-0.717065
N	2.425381	1.029736	-0.052357
C	-2.391263	0.208563	0.752804
C	-3.155506	0.080094	-0.412877
C	-1.423194	1.329438	0.912860
C	-2.538188	-0.708145	1.792026
C	-4.065482	-0.972390	-0.492797
C	-3.036546	1.059470	-1.543468
C	-3.448910	-1.748583	1.695126
C	-4.216251	-1.877638	0.546542
C	-1.946949	2.605693	1.481710
C	3.217954	-1.381097	-1.045290
C	3.700659	0.845830	-0.380109
C	1.613887	-0.003647	-0.234519
C	4.152591	-0.364012	-0.888480
C	3.617401	-2.713799	-1.589670
C	4.636819	1.992561	-0.178148
H	-1.936060	-0.600584	2.686581
H	-4.664817	-1.084237	-1.388840
H	-3.703293	1.912539	-1.396143
H	-2.026462	1.454781	-1.649927
H	-3.312032	0.597937	-2.491665
H	-3.555980	-2.453466	2.509431
H	-4.931639	-2.685371	0.457632
H	-1.162566	3.358390	1.551547
H	-2.756800	3.003463	0.864859
H	-2.364836	2.443613	2.478348
H	5.191479	-0.510311	-1.152591
H	-0.294357	-0.686716	-0.049836
H	4.399622	-3.164596	-0.976804
H	2.770346	-3.395670	-1.625859
H	4.023487	-2.613699	-2.597822
H	5.437827	1.721297	0.511745
H	5.112071	2.277553	-1.118279
H	4.115469	2.859416	0.222440

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	1.340717
N1	C7	1.273948
N2	C16	1.363003
N2	H31	1.014209
N3	C16	1.332886
N3	C14	1.326287
N4	C16	1.326494
N4	C15	1.329502
C5	C7	1.489677
C5	C8	1.393529
C5	C6	1.399780
C6	C9	1.393616
C6	C10	1.500522
C7	C13	1.492225
C8	H20	1.083677
C8	C11	1.386115
C9	C12	1.386518
C9	H21	1.083792
C10	H23	1.089896
C10	H22	1.092695
C10	H24	1.089946
C11	C12	1.387340
C11	H25	1.082320
C12	H26	1.082644
C13	H27	1.089351
C13	H28	1.092971
C13	H29	1.092789
C14	C17	1.390179
C14	C18	1.493989
C15	C19	1.494047
C15	C17	1.387949
C17	H30	1.081872
C18	H34	1.091465
C18	H33	1.088007
C18	H32	1.091189
C19	H36	1.091298
C19	H37	1.087986
C19	H35	1.091398

Solvation input


CPCM Dielectric	-0.02432128Eh
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	-801.51966397	Eh
Nuclear Repulsion	1349.59449738	Eh
Electronic Energy	-2151.11416136	Eh
One Electron Energy	-3764.96558711	Eh
Two Electron Energy	1613.85142575	Eh
Potential Energy	-1599.44884872	Eh
Kinetic Energy	797.92918475	Eh
Virial Ratio	2.00449975
Dispersion correction	-0.014780476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.36914	-0.60678	-0.23764
y	2.30938	-2.94110	-0.63171
z	-3.02443	2.66412	-0.36031
μ [Debye]			1.94470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-801.51966397	Eh
Final Single Point Energy	-801.53444445
CPCM Dielectric	-0.02432128	Eh
Nuclear Repulsion	1349.59449738	Eh
Dispersion correction	-0.014780476	Eh

Report data

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