ametoctradin_CONF148_gas

Title:	ametoctradin_CONF148_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423667
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_CONF148_gas
N	-0.812411	-1.685091	-0.936835
N	0.259742	-1.904015	1.147191
N	-0.016856	-0.536412	-2.752030
N	-1.946549	-2.057558	-1.548229
N	-1.899169	-2.807932	0.585922
C	1.613825	2.318885	0.101959
C	1.905478	1.710479	-1.265105
C	0.831331	3.628509	0.051291
C	2.347443	0.241388	-1.193933
C	-0.568654	3.510502	-0.558435
C	1.263712	-0.663958	-0.671012
C	-1.429865	2.384320	0.009738
C	1.248156	-1.196219	0.646585
C	-1.667214	2.460032	1.512998
C	0.178759	-0.946378	-1.483628
C	2.429601	-0.973769	1.557882
C	-0.780191	-2.141853	0.357124
C	-2.534182	1.318939	2.025561
C	2.263439	-1.545146	2.955194
C	-2.547769	-2.723073	-0.580651
H	2.558008	2.484928	0.629856
H	1.055093	1.602349	0.710259
H	1.017167	1.784910	-1.897312
H	2.680847	2.295994	-1.767825
H	0.752745	4.020914	1.068549
H	1.399215	4.377659	-0.509190
H	3.240509	0.159172	-0.574000
H	2.673050	-0.090258	-2.187243
H	-1.085998	4.464912	-0.421284
H	-0.491358	3.377233	-1.641245
H	-0.983768	1.414258	-0.234133
H	-2.396705	2.392496	-0.502706
H	-2.133443	3.419740	1.757880
H	-0.711838	2.447778	2.045372
H	2.637237	0.097808	1.622500
H	3.315954	-1.408910	1.083718
H	-3.509817	1.310413	1.536826
H	-2.067613	0.349739	1.840487
H	-2.704637	1.396894	3.099386
H	2.101897	-2.620666	2.933814
H	1.411676	-1.101999	3.467850
H	3.158273	-1.344629	3.544388
H	-0.789552	-0.938684	-3.257084
H	0.761806	-0.196563	-3.284621
H	-3.517499	-3.169086	-0.742097

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	1.341195
N1	C15	1.351702
N1	C17	1.372589
N2	C13	1.314741
N2	C17	1.327491
N3	H43	1.006957
N3	C15	1.347287
N3	H44	1.002729
N4	C20	1.319312
N5	C17	1.322165
N5	C20	1.337451
C6	C8	1.526427
C6	H21	1.094407
C6	H22	1.093451
C6	C7	1.524494
C7	H24	1.093962
C7	C9	1.535782
C7	H23	1.092850
C8	H25	1.093147
C8	H26	1.094466
C8	C10	1.531551
C9	H27	1.090249
C9	C11	1.505845
C9	H28	1.096665
C10	C12	1.527348
C10	H30	1.093715
C10	H29	1.094237
C11	C13	1.421128
C11	C15	1.384640
C12	C14	1.523764
C12	H31	1.095215
C12	H32	1.094278
C13	C16	1.508562
C14	C18	1.521988
C14	H34	1.093762
C14	H33	1.094704
C16	C19	1.518737
C16	H35	1.093419
C16	H36	1.095354
C18	H39	1.090061
C18	H38	1.091461
C18	H37	1.091237
C19	H42	1.089993
C19	H41	1.088437
C19	H40	1.087794
C20	H45	1.079522

Total SCF energy

	Value	Units
Total Energy	-860.50943730	Eh
Nuclear Repulsion	1687.38274874	Eh
Electronic Energy	-2547.89218604	Eh
One Electron Energy	-4516.72431447	Eh
Two Electron Energy	1968.83212843	Eh
Potential Energy	-1717.10623995	Eh
Kinetic Energy	856.59680265	Eh
Virial Ratio	2.00456765
Dispersion correction	-0.023925558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.71937	-6.46696	1.25241
y	25.73437	-24.58093	1.15344
z	7.70876	-9.24537	-1.53661
μ [Debye]			5.82961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.5094373	Eh
Final Single Point Energy	-860.53336286
Nuclear Repulsion	1687.38274874	Eh
Dispersion correction	-0.023925558	Eh

Report data

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