ametoctradin_CONF1462_gas

Title:	ametoctradin_CONF1462_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423668
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_CONF1462_gas
N	-0.461357	-2.051458	1.515848
N	0.183201	-2.389502	-0.720369
N	0.455964	-0.562005	2.986904
N	-1.353755	-2.514839	2.404698
N	-1.562706	-3.587391	0.422752
C	0.775839	2.331462	1.029863
C	1.950014	1.687045	0.305277
C	0.326042	3.660318	0.426623
C	2.337223	0.312535	0.857706
C	-0.149923	3.585569	-1.023916
C	1.277874	-0.744427	0.682481
C	-1.286867	2.596587	-1.255165
C	1.080987	-1.441871	-0.537109
C	-1.808863	2.572387	-2.689570
C	0.446470	-1.076974	1.742930
C	1.890375	-1.127967	-1.768085
C	-0.589180	-2.698774	0.310842
C	-2.506428	3.856220	-3.120336
C	1.028361	-0.486112	-2.853159
C	-1.975083	-3.429159	1.684771
H	1.054234	2.506594	2.076061
H	-0.070889	1.639673	1.050921
H	1.718312	1.583485	-0.757805
H	2.818154	2.351090	0.361213
H	-0.482600	4.064852	1.042672
H	1.145423	4.382457	0.495255
H	2.603639	0.406049	1.915419
H	3.261723	-0.017471	0.380640
H	-0.464047	4.588131	-1.325801
H	0.686405	3.332221	-1.683869
H	-2.113528	2.824986	-0.572538
H	-0.954661	1.587238	-0.993065
H	-2.504979	1.736779	-2.794135
H	-0.981272	2.356923	-3.373034
H	2.296088	-2.068526	-2.145700
H	2.741472	-0.485896	-1.544945
H	-2.920897	3.761376	-4.124144
H	-3.330544	4.100296	-2.447444
H	-1.828619	4.710309	-3.132105
H	0.191578	-1.133145	-3.109271
H	1.613729	-0.309332	-3.755335
H	0.622541	0.473103	-2.527126
H	-0.288270	-0.838243	3.606513
H	0.891829	0.325085	3.151526
H	-2.776677	-4.012001	2.112860

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	1.342069
N1	C17	1.373825
N1	C15	1.351050
N2	C17	1.324997
N2	C13	1.318184
N3	H44	1.002002
N3	C15	1.346386
N3	H43	1.007029
N4	C20	1.319214
N5	C17	1.322844
N5	C20	1.337080
C6	C8	1.527113
C6	H21	1.096679
C6	C7	1.522821
C6	H22	1.093601
C7	H23	1.092956
C7	H24	1.094418
C7	C9	1.531139
C8	H26	1.094340
C8	H25	1.094105
C8	C10	1.528461
C9	C11	1.506683
C9	H28	1.091419
C9	H27	1.094751
C10	H29	1.093133
C10	C12	1.524534
C10	H30	1.095065
C11	C13	1.418659
C11	C15	1.387938
C12	H31	1.096136
C12	C14	1.526625
C12	H32	1.094460
C13	C16	1.506302
C14	H34	1.094740
C14	C18	1.523280
C14	H33	1.092590
C16	H36	1.089226
C16	H35	1.091718
C16	C19	1.527230
C18	H39	1.090427
C18	H38	1.091569
C18	H37	1.090142
C19	H40	1.088325
C19	H41	1.089875
C19	H42	1.091366
C20	H45	1.079592

Total SCF energy

	Value	Units
Total Energy	-860.50979772	Eh
Nuclear Repulsion	1635.68599723	Eh
Electronic Energy	-2496.19579495	Eh
One Electron Energy	-4412.98186766	Eh
Two Electron Energy	1916.78607271	Eh
Potential Energy	-1717.10629307	Eh
Kinetic Energy	856.59649535	Eh
Virial Ratio	2.00456843
Dispersion correction	-0.022309572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.88686	-1.86841	1.01845
y	35.64411	-33.72592	1.91819
z	-16.92081	17.79891	0.87809
μ [Debye]			5.95439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50979772	Eh
Final Single Point Energy	-860.53210729
Nuclear Repulsion	1635.68599723	Eh
Dispersion correction	-0.022309572	Eh

Report data

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