ferimzone_Z_CONF8_octanol

Title:	ferimzone_Z_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401698
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_CONF8_octanol
N	-0.730025	0.764200	0.990853
N	0.161115	0.023285	0.319722
N	1.927492	1.013210	1.448821
N	2.253492	-0.675328	-0.190816
C	-2.540538	-0.222780	-0.338939
C	-2.318239	0.019762	-1.701589
C	-1.970618	0.660011	0.714675
C	-3.340608	-1.296457	0.054765
C	-2.898574	-0.844956	-2.630044
C	-1.484132	1.168854	-2.188397
C	-3.905267	-2.145433	-0.881735
C	-3.679499	-1.917537	-2.232553
C	-2.931871	1.484404	1.507351
C	3.242945	1.084939	1.627883
C	3.565344	-0.601859	-0.011942
C	1.500051	0.136427	0.550493
C	4.117480	0.283023	0.907763
C	3.748717	2.064590	2.637097
C	4.431549	-1.500652	-0.832799
H	-3.517547	-1.470053	1.109627
H	-2.737908	-0.665146	-3.686735
H	-0.453116	0.860841	-2.377842
H	-1.876339	1.559453	-3.127576
H	-1.450403	1.993631	-1.477210
H	-4.519569	-2.976496	-0.560185
H	-4.117902	-2.570494	-2.976558
H	-3.508474	2.142728	0.853198
H	-3.654291	0.853635	2.031106
H	-2.410812	2.094449	2.243982
H	5.187496	0.344499	1.055052
H	-0.126765	-0.676129	-0.355905
H	4.307417	1.556434	3.424911
H	4.431106	2.780792	2.176539
H	2.928820	2.613614	3.095361
H	5.130470	-0.919581	-1.436900
H	5.030464	-2.151779	-0.193868
H	3.835320	-2.122605	-1.497402

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	1.339217
N1	C7	1.275226
N2	C16	1.363380
N2	H31	1.014163
N3	C14	1.329521
N3	C16	1.326065
N4	C15	1.326028
N4	C16	1.332726
C5	C6	1.401805
C5	C8	1.395671
C5	C7	1.488029
C6	C10	1.501043
C6	C9	1.395190
C7	C13	1.493977
C8	C11	1.384425
C8	H20	1.083594
C9	H21	1.083855
C9	C12	1.385017
C10	H24	1.089579
C10	H23	1.090161
C10	H22	1.092591
C11	H25	1.082325
C11	C12	1.388386
C12	H26	1.082633
C13	H27	1.092601
C13	H29	1.089166
C13	H28	1.092739
C14	C17	1.387967
C14	C18	1.494669
C15	C17	1.390585
C15	C19	1.493970
C17	H30	1.081854
C18	H33	1.091198
C18	H32	1.091338
C18	H34	1.087963
C19	H36	1.091283
C19	H35	1.091362
C19	H37	1.088123

Solvation input


CPCM Dielectric	-0.02419603Eh
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	-801.51987462	Eh
Nuclear Repulsion	1355.84776569	Eh
Electronic Energy	-2157.36764031	Eh
One Electron Energy	-3777.44675348	Eh
Two Electron Energy	1620.07911317	Eh
Potential Energy	-1599.44279348	Eh
Kinetic Energy	797.92291886	Eh
Virial Ratio	2.00450790
Dispersion correction	-0.014943643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.37897	-2.20427	0.17470
y	3.08731	-3.50034	-0.41302
z	-1.60889	0.89879	-0.71009
μ [Debye]			2.13472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-801.51987462	Eh
Final Single Point Energy	-801.53481826
CPCM Dielectric	-0.02419603	Eh
Nuclear Repulsion	1355.84776569	Eh
Dispersion correction	-0.014943643	Eh

Report data

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