ametoctradin_CONF681_gas

Title:	ametoctradin_CONF681_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423559
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_CONF681_gas
N	0.016081	-2.669234	1.738932
N	-0.518928	-2.275668	-0.519650
N	1.398031	-1.398926	3.041937
N	-0.247835	-3.552161	2.714721
N	-1.322539	-4.117558	0.804843
C	-0.047702	2.256333	0.802944
C	1.117199	1.619601	1.553621
C	0.382535	3.147419	-0.357296
C	1.784276	0.454470	0.806929
C	-0.793439	3.644975	-1.187014
C	0.930174	-0.782657	0.720720
C	-0.376361	4.566452	-2.327609
C	0.238958	-1.199362	-0.444928
C	-1.541548	5.088902	-3.163687
C	0.803131	-1.577518	1.851221
C	0.382415	-0.448904	-1.741109
C	-0.634954	-3.010440	0.578392
C	-2.271599	4.006534	-3.947909
C	1.620770	-0.901214	-2.513384
C	-1.052579	-4.387666	2.086124
H	-0.638062	2.856081	1.500986
H	-0.724626	1.473040	0.446070
H	1.871468	2.384094	1.765022
H	0.760109	1.272170	2.527749
H	0.945652	4.000821	0.035480
H	1.079012	2.614646	-1.014120
H	2.732269	0.206871	1.298103
H	2.077667	0.782283	-0.190182
H	-1.335740	2.779755	-1.580839
H	-1.501393	4.171039	-0.537018
H	0.328669	4.040485	-2.981103
H	0.176326	5.415361	-1.913196
H	-1.166500	5.841932	-3.861496
H	-2.249260	5.610542	-2.512069
H	0.415576	0.628978	-1.579189
H	-0.507692	-0.653317	-2.335286
H	-2.748588	3.275949	-3.294157
H	-3.052911	4.433664	-4.576827
H	-1.585576	3.463690	-4.601000
H	1.689682	-0.384329	-3.470418
H	1.576768	-1.971517	-2.711855
H	2.540630	-0.703392	-1.961293
H	1.157316	-2.018497	3.797339
H	1.888923	-0.551417	3.249050
H	-1.463253	-5.243862	2.599945

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	N4	1.342153
N1	C17	1.373725
N1	C15	1.350519
N2	C17	1.326291
N2	C13	1.318487
N3	H43	1.006203
N3	H44	1.001071
N3	C15	1.342984
N4	C20	1.319400
N5	C20	1.336981
N5	C17	1.322786
C6	H21	1.093382
C6	H22	1.095049
C6	C7	1.525103
C6	C8	1.524892
C7	C9	1.536252
C7	H24	1.094142
C7	H23	1.094560
C8	H25	1.095294
C8	H26	1.095603
C8	C10	1.522796
C9	H27	1.096015
C9	H28	1.089849
C9	C11	1.505791
C10	C12	1.524477
C10	H30	1.095645
C10	H29	1.094438
C11	C13	1.417800
C11	C15	1.387796
C12	H32	1.094462
C12	C14	1.526316
C12	H31	1.095793
C13	C16	1.504610
C14	H34	1.094336
C14	C18	1.522990
C14	H33	1.093002
C16	C19	1.527912
C16	H35	1.090480
C16	H36	1.089551
C18	H39	1.091712
C18	H38	1.090150
C18	H37	1.090259
C19	H40	1.089878
C19	H42	1.090908
C19	H41	1.089438
C20	H45	1.079693

Total SCF energy

	Value	Units
Total Energy	-860.51097857	Eh
Nuclear Repulsion	1584.34710631	Eh
Electronic Energy	-2444.85808488	Eh
One Electron Energy	-4310.31919267	Eh
Two Electron Energy	1865.46110779	Eh
Potential Energy	-1717.10667083	Eh
Kinetic Energy	856.59569226	Eh
Virial Ratio	2.00457075
Dispersion correction	-0.020367860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.17988	-0.84650	1.33339
y	41.14525	-39.28114	1.86412
z	-20.45524	21.37350	0.91826
μ [Debye]			6.27574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51097857	Eh
Final Single Point Energy	-860.53134643
Nuclear Repulsion	1584.34710631	Eh
Dispersion correction	-0.020367860	Eh

Report data

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