ferimzone_E_CONF8_octanol

Title:	ferimzone_E_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/277936
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N4
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

37
ferimzone_E_CONF8_octanol
N	-0.730450	0.764881	-0.990820
N	0.160629	0.022734	-0.320923
N	1.927256	1.015031	-1.447534
N	2.252852	-0.677202	0.188376
C	-2.540420	-0.222825	0.339006
C	-2.317960	0.019075	1.701735
C	-1.970929	0.660902	-0.714070
C	-3.339871	-1.296766	-0.055172
C	-2.897543	-0.846512	2.629833
C	-1.484253	1.168321	2.188837
C	-3.903762	-2.146654	0.880982
C	-3.677851	-1.919382	2.231877
C	-2.932343	1.486842	-1.504883
C	3.242742	1.087050	-1.626232
C	3.564727	-0.603563	0.009749
C	1.499594	0.136277	-0.551232
C	4.117078	0.283230	-0.907989
C	3.748814	2.069573	-2.632522
C	4.430751	-1.503765	0.829247
H	-3.516915	-1.469859	-1.110101
H	-2.736741	-0.667223	3.686591
H	-0.452852	0.860845	2.377072
H	-1.451721	1.993714	1.478301
H	-1.875882	1.557851	3.128698
H	-4.517568	-2.977955	0.559099
H	-4.115645	-2.573071	2.975598
H	-3.657206	0.857307	-2.026714
H	-3.506160	2.146500	-0.849596
H	-2.411804	2.095712	-2.242850
H	5.187116	0.344853	-1.055049
H	-0.127373	-0.677483	0.353821
H	2.928715	2.616476	-3.092959
H	4.426907	2.787576	-2.168379
H	4.312312	1.564542	-3.418893
H	5.037077	-2.147126	0.189512
H	5.122822	-0.923147	1.441685
H	3.833892	-2.133319	1.486083

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	1.339241
N1	C7	1.275222
N2	C16	1.363364
N2	H31	1.014164
N3	C14	1.329520
N3	C16	1.326070
N4	C16	1.332729
N4	C15	1.326027
C5	C7	1.488040
C5	C6	1.401797
C5	C8	1.395653
C6	C10	1.501034
C6	C9	1.395179
C7	C13	1.493947
C8	C11	1.384437
C8	H20	1.083596
C9	C12	1.385027
C9	H21	1.083854
C10	H22	1.092594
C10	H24	1.090159
C10	H23	1.089584
C11	C12	1.388382
C11	H25	1.082325
C12	H26	1.082633
C13	H27	1.092725
C13	H28	1.092619
C13	H29	1.089164
C14	C18	1.494684
C14	C17	1.387971
C15	C19	1.493967
C15	C17	1.390589
C17	H30	1.081853
C18	H34	1.091314
C18	H33	1.091223
C18	H32	1.087965
C19	H36	1.091403
C19	H35	1.091240
C19	H37	1.088123

Solvation input


CPCM Dielectric	-0.02419601Eh
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	-801.51988072	Eh
Nuclear Repulsion	1355.87218471	Eh
Electronic Energy	-2157.39206543	Eh
One Electron Energy	-3777.49548789	Eh
Two Electron Energy	1620.10342245	Eh
Potential Energy	-1599.44282688	Eh
Kinetic Energy	797.92294616	Eh
Virial Ratio	2.00450787
Dispersion correction	-0.014945355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.37988	-2.20509	0.17479
y	3.09498	-3.50689	-0.41191
z	1.62011	-0.90847	0.71164
μ [Debye]			2.13671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-801.51988072	Eh
CPCM Dielectric	-0.02419601	Eh
Nuclear Repulsion	1355.87218471	Eh
Dispersion correction	-0.014945355	Eh

Report data

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