ametoctradin_CONF866_gas

Title:	ametoctradin_CONF866_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/242780
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF866_gas
N	0.340861	-2.897564	1.765103
N	-0.242964	-2.900073	-0.516815
N	0.948563	-1.072820	3.005302
N	0.444872	-3.751019	2.794913
N	-0.233175	-4.828335	0.923730
C	-0.335730	2.912096	1.103948
C	-0.555586	1.402877	1.046100
C	0.051280	3.574806	-0.217494
C	0.674687	0.610738	0.597256
C	-0.954989	3.350750	-1.340980
C	0.445944	-0.875221	0.619241
C	-0.641623	4.114654	-2.624874
C	0.008201	-1.606696	-0.512670
C	-0.792249	5.627624	-2.510407
C	0.597808	-1.571874	1.807309
C	-0.155015	-0.928134	-1.845050
C	-0.070560	-3.549547	0.627167
C	-0.541640	6.344314	-3.829474
C	1.158677	-0.910268	-2.625146
C	0.088348	-4.883986	2.220395
H	0.436110	3.133783	1.848527
H	-1.251400	3.380060	1.477322
H	-0.867576	1.051471	2.033816
H	-1.390157	1.164729	0.381131
H	0.167694	4.645859	-0.033278
H	1.037386	3.227413	-0.543848
H	1.531851	0.876954	1.228595
H	0.976582	0.924016	-0.402743
H	-1.004332	2.283539	-1.577350
H	-1.957692	3.623932	-0.992896
H	-1.305547	3.756635	-3.417626
H	0.374516	3.872764	-2.955721
H	-0.106488	6.019246	-1.754624
H	-1.799759	5.860743	-2.152135
H	-0.537007	0.087919	-1.729212
H	-0.902209	-1.486336	-2.408314
H	0.468589	6.155936	-4.196535
H	-1.236831	6.009581	-4.601052
H	-0.658171	7.423330	-3.727776
H	1.938419	-0.360063	-2.096831
H	1.023887	-0.442680	-3.600375
H	1.519882	-1.925422	-2.785013
H	1.136827	-1.718782	3.753623
H	1.302511	-0.138692	3.079238
H	0.063377	-5.802388	2.787288

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	1.374499
N1	C15	1.351021
N1	N4	1.341534
N2	C17	1.326738
N2	C13	1.317545
N3	C15	1.344348
N3	H43	1.006327
N3	H44	1.001669
N4	C20	1.319392
N5	C20	1.337092
N5	C17	1.322759
C6	C8	1.528126
C6	C7	1.526245
C6	H21	1.095116
C6	H22	1.094006
C7	C9	1.530528
C7	H23	1.093804
C7	H24	1.093347
C8	C10	1.524795
C8	H26	1.095260
C8	H25	1.092997
C9	C11	1.503623
C9	H27	1.097356
C9	H28	1.090542
C10	C12	1.526477
C10	H30	1.095995
C10	H29	1.094187
C11	C13	1.417003
C11	C15	1.385602
C12	C14	1.524752
C12	H32	1.095677
C12	H31	1.094271
C13	C16	1.504102
C14	C18	1.521968
C14	H34	1.094431
C14	H33	1.093089
C16	C19	1.527958
C16	H35	1.091650
C16	H36	1.089566
C18	H37	1.091230
C18	H38	1.091178
C18	H39	1.090045
C19	H40	1.090798
C19	H41	1.089898
C19	H42	1.089295
C20	H45	1.079562

Total SCF energy

	Value	Units
Total Energy	-860.51116693	Eh
Nuclear Repulsion	1563.87742844	Eh
Electronic Energy	-2424.38859537	Eh
One Electron Energy	-4269.27992957	Eh
Two Electron Energy	1844.89133421	Eh
Potential Energy	-1717.10893960	Eh
Kinetic Energy	856.59777267	Eh
Virial Ratio	2.00456853
Dispersion correction	-0.019974141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.33451	2.01709	0.68257
y	48.42141	-46.11202	2.30939
z	-20.89002	21.61822	0.72819
μ [Debye]			6.39475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51116693	Eh
Nuclear Repulsion	1563.87742844	Eh
Dispersion correction	-0.019974141	Eh

Report data

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