ametoctradin_CONF702_gas

Title:	ametoctradin_CONF702_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423551
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_CONF702_gas
N	-0.043702	-2.688177	1.666951
N	-0.929129	-2.488145	-0.506192
N	1.088215	-1.067260	2.822510
N	0.035459	-3.586815	2.660047
N	-1.094307	-4.438499	0.893784
C	0.422210	3.148573	1.256182
C	-0.116894	1.721824	1.206569
C	0.627152	3.817658	-0.101769
C	0.815276	0.730024	0.505733
C	-0.647123	3.912100	-0.933209
C	0.294954	-0.680191	0.540243
C	-0.521163	4.798781	-2.169640
C	-0.433972	-1.267382	-0.523730
C	0.564434	4.385603	-3.161053
C	0.476051	-1.441591	1.683647
C	-0.649466	-0.520760	-1.811403
C	-0.728823	-3.203618	0.592704
C	0.412002	2.963584	-3.682922
C	0.504322	-0.755581	-2.784560
C	-0.611792	-4.606747	2.129139
H	1.370886	3.155406	1.803482
H	-0.267126	3.758826	1.847342
H	-0.304197	1.378162	2.227813
H	-1.092154	1.699440	0.713101
H	1.018967	4.825934	0.066842
H	1.405952	3.294154	-0.665120
H	1.812037	0.780719	0.962435
H	0.981633	1.038940	-0.526794
H	-0.975366	2.911637	-1.231854
H	-1.452971	4.306950	-0.305791
H	-0.334283	5.828980	-1.850527
H	-1.485493	4.815139	-2.686956
H	1.552099	4.503099	-2.706060
H	0.544856	5.081903	-4.003625
H	-0.785264	0.548516	-1.635801
H	-1.574855	-0.889563	-2.252825
H	1.140669	2.746990	-4.464208
H	0.558635	2.222489	-2.895232
H	-0.581686	2.798478	-4.104417
H	1.452364	-0.390089	-2.386957
H	0.322865	-0.246973	-3.731301
H	0.617432	-1.819725	-2.988514
H	1.268769	-1.777389	3.512960
H	1.662809	-0.246168	2.830375
H	-0.735988	-5.525123	2.682805

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	C17	1.374437
N1	N4	1.341662
N1	C15	1.350703
N2	C17	1.326498
N2	C13	1.317479
N3	H43	1.006779
N3	C15	1.346060
N3	H44	1.002204
N4	C20	1.319492
N5	C17	1.322558
N5	C20	1.336873
C6	C8	1.527647
C6	H21	1.095249
C6	H22	1.094104
C6	C7	1.526010
C7	H23	1.093675
C7	H24	1.093226
C7	C9	1.530941
C8	H26	1.094509
C8	H25	1.094792
C8	C10	1.524463
C9	C11	1.503540
C9	H27	1.097579
C9	H28	1.090512
C10	H30	1.094966
C10	H29	1.094467
C10	C12	1.526706
C11	C15	1.385604
C11	C13	1.417097
C12	H31	1.094563
C12	H32	1.094448
C12	C14	1.527133
C13	C16	1.503989
C14	H33	1.093758
C14	H34	1.093227
C14	C18	1.522406
C16	H35	1.092075
C16	H36	1.089593
C16	C19	1.527548
C18	H38	1.091411
C18	H37	1.090081
C18	H39	1.091940
C19	H42	1.089401
C19	H41	1.089921
C19	H40	1.091080
C20	H45	1.079530

Total SCF energy

	Value	Units
Total Energy	-860.51039277	Eh
Nuclear Repulsion	1602.52955778	Eh
Electronic Energy	-2463.03995055	Eh
One Electron Energy	-4346.56804309	Eh
Two Electron Energy	1883.52809254	Eh
Potential Energy	-1717.10833576	Eh
Kinetic Energy	856.59794299	Eh
Virial Ratio	2.00456743
Dispersion correction	-0.022118068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.92075	-4.67431	1.24644
y	41.82750	-39.72893	2.09857
z	-20.10016	20.68324	0.58308
μ [Debye]			6.37865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51039277	Eh
Final Single Point Energy	-860.53251084
Nuclear Repulsion	1602.52955778	Eh
Dispersion correction	-0.022118068	Eh

Report data

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