ametoctradin_CONF862_gas

Title:	ametoctradin_CONF862_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423533
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_CONF862_gas
N	-0.137496	-2.701537	1.686609
N	0.479210	-2.947240	-0.573675
N	0.196546	-0.842625	2.983489
N	-0.748477	-3.391768	2.660715
N	-0.664193	-4.600705	0.750017
C	1.076369	2.948014	0.533508
C	0.497557	1.541961	0.435541
C	0.064994	4.062837	0.281717
C	1.544467	0.457845	0.705573
C	-0.456956	4.123756	-1.149655
C	0.982616	-0.934968	0.669551
C	-1.409163	5.292127	-1.379408
C	0.993202	-1.739928	-0.499442
C	-1.875780	5.447824	-2.824370
C	0.370381	-1.453393	1.796747
C	1.631794	-1.205519	-1.756479
C	-0.084403	-3.433823	0.525752
C	-2.696455	4.273796	-3.342533
C	1.477451	-2.102358	-2.972233
C	-1.034383	-4.515903	2.032287
H	1.909554	3.049480	-0.170812
H	1.511795	3.081858	1.529389
H	-0.333416	1.435572	1.140353
H	0.068380	1.372210	-0.555321
H	-0.777387	3.953205	0.973363
H	0.531040	5.021878	0.527621
H	2.025482	0.649177	1.672870
H	2.355677	0.554275	-0.017968
H	0.391889	4.208792	-1.838165
H	-0.958570	3.185832	-1.401957
H	-0.916558	6.217627	-1.065028
H	-2.282461	5.180453	-0.727463
H	-1.005968	5.599998	-3.470808
H	-2.470509	6.361372	-2.904163
H	2.695549	-1.032635	-1.559862
H	1.216201	-0.216246	-1.972050
H	-2.114945	3.352235	-3.379949
H	-3.564682	4.088664	-2.707476
H	-3.062955	4.463417	-4.351543
H	1.955730	-1.640473	-3.836036
H	0.429475	-2.271289	-3.212800
H	1.931352	-3.077596	-2.810378
H	-0.134482	-1.398510	3.754560
H	0.704651	-0.004018	3.190377
H	-1.545690	-5.316392	2.545244

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	1.341119
N1	C17	1.373554
N1	C15	1.352011
N2	C13	1.314268
N2	C17	1.327841
N3	C15	1.345962
N3	H44	1.002115
N3	H43	1.006548
N4	C20	1.319221
N5	C17	1.322144
N5	C20	1.337329
C6	H22	1.095121
C6	H21	1.095700
C6	C7	1.523682
C6	C8	1.526142
C7	H24	1.093076
C7	C9	1.531093
C7	H23	1.094803
C8	C10	1.524785
C8	H25	1.095445
C8	H26	1.094270
C9	H27	1.097108
C9	H28	1.091271
C9	C11	1.502299
C10	C12	1.524656
C10	H30	1.093149
C10	H29	1.096273
C11	C13	1.419372
C11	C15	1.383534
C12	H31	1.094552
C12	H32	1.095515
C12	C14	1.526397
C13	C16	1.507825
C14	H34	1.092996
C14	H33	1.094355
C14	C18	1.523267
C16	H36	1.094463
C16	H35	1.095501
C16	C19	1.518618
C18	H38	1.091508
C18	H39	1.090128
C18	H37	1.090334
C19	H41	1.088423
C19	H40	1.090066
C19	H42	1.087802
C20	H45	1.079510

Total SCF energy

	Value	Units
Total Energy	-860.51253019	Eh
Nuclear Repulsion	1542.41105614	Eh
Electronic Energy	-2402.92358633	Eh
One Electron Energy	-4226.52777634	Eh
Two Electron Energy	1823.60419001	Eh
Potential Energy	-1717.11022312	Eh
Kinetic Energy	856.59769293	Eh
Virial Ratio	2.00457022
Dispersion correction	-0.018247218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.29621	1.99336	0.69714
y	44.04879	-41.85270	2.19609
z	-19.41044	20.28276	0.87232
μ [Debye]			6.26221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51253019	Eh
Final Single Point Energy	-860.5307774
Nuclear Repulsion	1542.41105614	Eh
Dispersion correction	-0.018247218	Eh

Report data

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