ametoctradin_CONF170_gas

Title:	ametoctradin_CONF170_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423645
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF170_gas
N	0.251734	-2.827381	1.735859
N	-0.682875	-2.634465	-0.418210
N	1.387111	-1.195800	2.870234
N	0.367133	-3.728466	2.723338
N	-0.760572	-4.601629	0.966395
C	0.437539	3.048949	1.293679
C	-0.038171	1.599331	1.260253
C	0.695672	3.681221	-0.072533
C	0.952648	0.635696	0.601644
C	-0.512954	3.677707	-0.999993
C	0.485529	-0.792636	0.632798
C	-0.276270	4.450842	-2.290849
C	-0.236982	-1.394754	-0.426268
C	-1.481583	4.452984	-3.222036
C	0.721722	-1.561312	1.761148
C	-0.502240	-0.636216	-1.697807
C	-0.435743	-3.354642	0.668394
C	-1.246237	5.250919	-4.496303
C	0.652376	-0.789639	-2.686324
C	-0.257666	-4.763105	2.194610
H	1.352338	3.114431	1.892115
H	-0.309351	3.647410	1.823712
H	-0.240833	1.268716	2.283886
H	-0.999459	1.526261	0.744706
H	1.020790	4.714275	0.083263
H	1.536240	3.185282	-0.568638
H	1.932003	0.724939	1.086871
H	1.136698	0.941373	-0.428709
H	-0.792298	2.648618	-1.249616
H	-1.376254	4.101370	-0.474799
H	0.587344	4.027651	-2.815612
H	-0.002812	5.483672	-2.049299
H	-2.347455	4.859613	-2.690859
H	-1.743926	3.421936	-3.477427
H	-0.689118	0.420651	-1.497926
H	-1.412166	-1.042300	-2.138807
H	-0.403177	4.852959	-5.063361
H	-2.119205	5.232258	-5.148733
H	-1.025227	6.295820	-4.272669
H	1.587874	-0.399826	-2.282634
H	0.442050	-0.257538	-3.614038
H	0.808275	-1.840268	-2.927886
H	1.406370	-1.834303	3.647570
H	1.614464	-0.234355	3.033150
H	-0.349179	-5.687830	2.744131

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	C15	1.350725
N1	N4	1.341785
N1	C17	1.374813
N2	C13	1.317486
N2	C17	1.326815
N3	H44	1.001303
N3	H43	1.006135
N3	C15	1.344029
N4	C20	1.319244
N5	C17	1.322609
N5	C20	1.336975
C6	H21	1.095112
C6	C7	1.526044
C6	C8	1.527395
C6	H22	1.094045
C7	C9	1.531039
C7	H23	1.094624
C7	H24	1.093253
C8	H25	1.094155
C8	H26	1.094820
C8	C10	1.523473
C9	H27	1.096606
C9	H28	1.090385
C9	C11	1.503098
C10	H30	1.095722
C10	C12	1.523176
C10	H29	1.095157
C11	C13	1.416400
C11	C15	1.385577
C12	C14	1.523120
C12	H32	1.095383
C12	H31	1.095580
C13	C16	1.504179
C14	H34	1.094124
C14	H33	1.094180
C14	C18	1.521790
C16	H35	1.091716
C16	H36	1.089656
C16	C19	1.527692
C18	H39	1.091181
C18	H37	1.091182
C18	H38	1.089994
C19	H40	1.090906
C19	H42	1.089256
C19	H41	1.089964
C20	H45	1.079567

Total SCF energy

	Value	Units
Total Energy	-860.51263707	Eh
Nuclear Repulsion	1569.08036314	Eh
Electronic Energy	-2429.59300021	Eh
One Electron Energy	-4279.65366032	Eh
Two Electron Energy	1850.06066011	Eh
Potential Energy	-1717.11746070	Eh
Kinetic Energy	856.60482363	Eh
Virial Ratio	2.00456198
Dispersion correction	-0.019908505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.06979	0.84137	0.91116
y	45.89117	-43.67580	2.21537
z	-21.61438	22.35556	0.74118
μ [Debye]			6.37350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51263707	Eh
Final Single Point Energy	-860.53254558
Nuclear Repulsion	1569.08036314	Eh
Dispersion correction	-0.019908505	Eh

Report data

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