ferimzone_E_CONF11_octanol

Title:	ferimzone_E_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401717
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_CONF11_octanol
N	-0.281678	1.342727	0.458151
N	0.272800	0.160044	0.163600
N	2.000344	-1.196325	-0.379153
N	2.357828	1.137703	-0.114960
C	-2.481439	0.265530	0.611560
C	-2.794510	-0.365938	-0.600103
C	-1.536005	1.412812	0.675962
C	-3.087699	-0.159699	1.794335
C	-3.707406	-1.420807	-0.578255
C	-2.184493	0.052410	-1.906260
C	-3.987132	-1.211853	1.796488
C	-4.295787	-1.846889	0.601054
C	-2.108213	2.747926	1.024495
C	3.287915	-1.364868	-0.661854
C	3.643535	0.966993	-0.394823
C	1.601771	0.044323	-0.117974
C	4.165595	-0.291128	-0.680313
C	3.738833	-2.757904	-0.951304
C	4.519364	2.177406	-0.391179
H	-2.846969	0.340002	2.725157
H	-3.962617	-1.913288	-1.509459
H	-2.890022	-0.090218	-2.724905
H	-1.880209	1.098661	-1.911362
H	-1.299648	-0.543742	-2.141757
H	-4.444954	-1.532344	2.723311
H	-5.000330	-2.668791	0.586023
H	-1.333679	3.513463	1.042596
H	-2.872665	3.041839	0.301162
H	-2.594946	2.727082	2.002502
H	5.213929	-0.425044	-0.909305
H	-0.264550	-0.700010	0.177649
H	3.153890	-3.189496	-1.764746
H	4.791284	-2.794567	-1.226652
H	3.591042	-3.396264	-0.078515
H	5.015412	2.302250	-1.355073
H	3.945880	3.076859	-0.177368
H	5.305822	2.082724	0.359757

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	1.339009
N1	C7	1.275025
N2	C16	1.363393
N2	H31	1.014217
N3	C16	1.329016
N3	C14	1.328972
N4	C16	1.329327
N4	C15	1.326841
C5	C7	1.488035
C5	C8	1.395467
C5	C6	1.401746
C6	C10	1.501060
C6	C9	1.395208
C7	C13	1.493796
C8	C11	1.384201
C8	H20	1.083550
C9	H21	1.083887
C9	C12	1.385102
C10	H24	1.092615
C10	H23	1.089613
C10	H22	1.090089
C11	H25	1.082274
C11	C12	1.388381
C12	H26	1.082649
C13	H29	1.092630
C13	H27	1.089164
C13	H28	1.092695
C14	C17	1.386932
C14	C18	1.492534
C15	C19	1.494051
C15	C17	1.391733
C17	H30	1.081376
C18	H33	1.088492
C18	H32	1.090925
C18	H34	1.091378
C19	H35	1.091211
C19	H36	1.087941
C19	H37	1.091506

Solvation input


CPCM Dielectric	-0.02433418Eh
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	-801.52035282	Eh
Nuclear Repulsion	1355.80859020	Eh
Electronic Energy	-2157.32894302	Eh
One Electron Energy	-3777.34993805	Eh
Two Electron Energy	1620.02099503	Eh
Potential Energy	-1599.44708207	Eh
Kinetic Energy	797.92672926	Eh
Virial Ratio	2.00450370
Dispersion correction	-0.014909776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.56370	-1.69939	-0.13568
y	0.87130	-1.62947	-0.75817
z	-3.67626	3.38514	-0.29112
μ [Debye]			2.09290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-801.52035282	Eh
Final Single Point Energy	-801.53526259
CPCM Dielectric	-0.02433418	Eh
Nuclear Repulsion	1355.8085902	Eh
Dispersion correction	-0.014909776	Eh

Report data

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