ametoctradin_CONF267_gas

Title:	ametoctradin_CONF267_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/243384
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF267_gas
N	-0.224412	-3.159741	1.383060
N	1.894173	-3.020817	0.361181
N	-2.030406	-1.822093	0.938986
N	-0.864753	-3.881699	2.314199
N	1.259424	-4.614124	2.050215
C	-0.838026	2.166365	-1.086317
C	-0.289923	0.993606	-0.284534
C	-0.741151	3.494102	-0.347014
C	-0.405264	-0.341395	-1.024127
C	-1.299549	4.668271	-1.141179
C	0.097152	-1.512148	-0.226682
C	-1.204729	5.990116	-0.388700
C	1.422023	-2.010285	-0.334537
C	-1.814109	7.178853	-1.126557
C	-0.743851	-2.124227	0.685728
C	2.374756	-1.364691	-1.309182
C	1.066976	-3.600085	1.223654
C	-1.106325	7.531559	-2.428021
C	3.788379	-1.918426	-1.272523
C	0.079883	-4.731276	2.669429
H	-1.884159	1.972287	-1.349190
H	-0.300803	2.238002	-2.038067
H	0.759417	1.174991	-0.033676
H	-0.811098	0.932270	0.677238
H	-1.271147	3.417487	0.608682
H	0.305377	3.692819	-0.092791
H	0.134490	-0.273331	-1.969973
H	-1.447978	-0.508479	-1.318573
H	-0.767129	4.738136	-2.094450
H	-2.347146	4.470719	-1.395048
H	-0.154548	6.204400	-0.162102
H	-1.703201	5.880994	0.579691
H	-1.796042	8.048715	-0.464933
H	-2.870884	6.977501	-1.327656
H	2.394421	-0.286285	-1.122218
H	1.965201	-1.472568	-2.319318
H	-1.176652	6.730303	-3.164040
H	-1.538128	8.423796	-2.881815
H	-0.046402	7.730036	-2.258621
H	4.237046	-1.803386	-0.287630
H	4.411153	-1.391104	-1.995175
H	3.809130	-2.979049	-1.513105
H	-2.485177	-2.293145	1.703154
H	-2.417054	-0.955772	0.618241
H	-0.110373	-5.479183	3.424246

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	1.373680
N1	C15	1.352175
N1	N4	1.341000
N2	C17	1.328031
N2	C13	1.314581
N3	C15	1.345603
N3	H43	1.006310
N3	H44	1.001442
N4	C20	1.319207
N5	C20	1.337336
N5	C17	1.322314
C6	C8	1.522774
C6	C7	1.522707
C6	H21	1.095976
C6	H22	1.095248
C7	C9	1.530532
C7	H24	1.095624
C7	H23	1.094050
C8	C10	1.523542
C8	H25	1.095500
C8	H26	1.095143
C9	C11	1.502998
C9	H28	1.096297
C9	H27	1.091142
C10	C12	1.523972
C10	H30	1.095872
C10	H29	1.094110
C11	C13	1.419527
C11	C15	1.383625
C12	C14	1.526064
C12	H31	1.095511
C12	H32	1.094606
C13	C16	1.508120
C14	C18	1.522882
C14	H34	1.094421
C14	H33	1.093038
C16	C19	1.518650
C16	H36	1.095330
C16	H35	1.094670
C18	H39	1.091571
C18	H37	1.090266
C18	H38	1.090170
C19	H41	1.090019
C19	H40	1.088371
C19	H42	1.087764
C20	H45	1.079496

Total SCF energy

	Value	Units
Total Energy	-860.51385174	Eh
Nuclear Repulsion	1509.65645634	Eh
Electronic Energy	-2370.17030808	Eh
One Electron Energy	-4160.93417808	Eh
Two Electron Energy	1790.76387000	Eh
Potential Energy	-1717.11054038	Eh
Kinetic Energy	856.59668864	Eh
Virial Ratio	2.00457294
Dispersion correction	-0.017694705	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.79233	3.32184	-1.47049
y	51.87993	-49.95154	1.92839
z	-19.02909	18.35576	-0.67333
μ [Debye]			6.39725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51385174	Eh
Nuclear Repulsion	1509.65645634	Eh
Dispersion correction	-0.017694705	Eh

Report data

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