ametoctradin_CONF1955_gas

Title:	ametoctradin_CONF1955_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423630
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_CONF1955_gas
N	-0.169189	-2.600912	1.564981
N	0.790219	-2.851786	-0.569607
N	0.075966	-0.797949	2.951182
N	-0.948172	-3.276938	2.423046
N	-0.602569	-4.474491	0.534560
C	0.061250	1.757161	-0.664098
C	0.668066	1.676329	0.730776
C	-1.058417	2.785608	-0.797447
C	1.688172	0.540444	0.896266
C	-0.615424	4.230154	-0.595317
C	1.111636	-0.840950	0.736703
C	-1.751664	5.245685	-0.700928
C	1.307360	-1.653056	-0.412195
C	-2.484215	5.276114	-2.040896
C	0.345116	-1.366414	1.763821
C	2.174734	-1.156100	-1.541580
C	0.042246	-3.325754	0.419140
C	-1.584822	5.592993	-3.227607
C	2.282117	-2.109988	-2.718729
C	-1.170525	-4.384524	1.741970
H	-0.334761	0.775226	-0.938236
H	0.849882	1.983291	-1.390451
H	1.163385	2.617742	0.981533
H	-0.146238	1.563558	1.455557
H	-1.504877	2.676173	-1.789338
H	-1.855816	2.546104	-0.084591
H	2.165343	0.626511	1.879350
H	2.499620	0.692605	0.184088
H	-0.154984	4.341841	0.390212
H	0.172674	4.470448	-1.316428
H	-1.349771	6.243167	-0.497257
H	-2.477560	5.047280	0.094004
H	-3.277268	6.026028	-1.982206
H	-2.995203	4.324860	-2.212482
H	3.174757	-0.949349	-1.145643
H	1.796713	-0.188550	-1.883942
H	-0.836308	4.816609	-3.392948
H	-2.162026	5.684108	-4.147837
H	-1.051823	6.534250	-3.079569
H	2.928866	-1.680831	-3.484080
H	1.308954	-2.305371	-3.165011
H	2.696837	-3.070380	-2.420030
H	-0.560014	-1.265507	3.574927
H	0.297648	0.163612	3.119739
H	-1.781051	-5.171285	2.158858

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	1.341679
N1	C15	1.352047
N1	C17	1.372244
N2	C13	1.314978
N2	C17	1.327302
N3	H44	1.001076
N3	C15	1.343659
N3	H43	1.006051
N4	C20	1.319110
N5	C20	1.337351
N5	C17	1.322386
C6	C7	1.523297
C6	H22	1.095748
C6	C8	1.526152
C6	H21	1.093697
C7	H24	1.095954
C7	C9	1.535656
C7	H23	1.092922
C8	C10	1.524406
C8	H25	1.093229
C8	H26	1.096071
C9	H27	1.096154
C9	H28	1.090320
C9	C11	1.505358
C10	H29	1.093502
C10	C12	1.527579
C10	H30	1.094916
C11	C13	1.420490
C11	C15	1.385149
C12	H31	1.094518
C12	H32	1.094626
C12	C14	1.527439
C13	C16	1.508248
C14	H34	1.093359
C14	H33	1.093046
C14	C18	1.522368
C16	H35	1.095243
C16	C19	1.518918
C16	H36	1.093739
C18	H39	1.091773
C18	H37	1.091047
C18	H38	1.090087
C19	H40	1.090056
C19	H42	1.087918
C19	H41	1.088296
C20	H45	1.079597

Total SCF energy

	Value	Units
Total Energy	-860.51018427	Eh
Nuclear Repulsion	1564.28917715	Eh
Electronic Energy	-2424.79936142	Eh
One Electron Energy	-4270.28494105	Eh
Two Electron Energy	1845.48557962	Eh
Potential Energy	-1717.10643772	Eh
Kinetic Energy	856.59625345	Eh
Virial Ratio	2.00456917
Dispersion correction	-0.019453247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.24645	1.56701	0.32055
y	43.71259	-41.45973	2.25286
z	-17.91353	18.81854	0.90501
μ [Debye]			6.22463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51018427	Eh
Final Single Point Energy	-860.52963752
Nuclear Repulsion	1564.28917715	Eh
Dispersion correction	-0.019453247	Eh

Report data

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