ametoctradin_CONF1528_gas

Title:	ametoctradin_CONF1528_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423662
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_CONF1528_gas
N	-1.018278	-2.265623	0.251660
N	1.227186	-2.970961	0.148740
N	-1.755852	-0.097544	0.262056
N	-2.252133	-2.787509	0.314233
N	-0.688973	-4.422851	0.268822
C	1.516656	2.821599	-1.448260
C	1.063445	1.366956	-1.356518
C	0.660292	3.822318	-0.673937
C	1.042834	0.814857	0.071389
C	-0.802570	3.841514	-1.098926
C	0.628868	-0.627543	0.142161
C	-1.625513	4.952876	-0.453310
C	1.558265	-1.699498	0.109341
C	-1.700954	4.908776	1.071492
C	-0.715762	-0.948060	0.208972
C	3.033110	-1.394130	0.037148
C	-0.067712	-3.256289	0.221333
C	-2.258520	3.603752	1.623171
C	3.927280	-2.615888	-0.076173
C	-1.980035	-4.078430	0.321678
H	1.537801	3.113352	-2.502485
H	2.550443	2.894270	-1.096719
H	0.076602	1.247135	-1.813990
H	1.732478	0.749132	-1.961242
H	0.737836	3.626826	0.399833
H	1.081806	4.822134	-0.816930
H	0.379994	1.418621	0.700779
H	2.030744	0.944246	0.518041
H	-0.857657	3.950211	-2.186643
H	-1.269548	2.873588	-0.885183
H	-2.642068	4.916225	-0.857055
H	-1.216044	5.920082	-0.760049
H	-2.330028	5.736464	1.407785
H	-0.714654	5.095933	1.504109
H	3.311620	-0.817998	0.926206
H	3.215833	-0.722251	-0.807409
H	-3.206566	3.343001	1.147778
H	-1.569745	2.769222	1.475872
H	-2.439350	3.671795	2.695779
H	3.803592	-3.282741	0.774282
H	4.971493	-2.306179	-0.120309
H	3.704899	-3.192322	-0.972272
H	-2.686048	-0.479551	0.229382
H	-1.632166	0.876142	0.059942
H	-2.775713	-4.806384	0.370866

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	1.373286
N1	C15	1.352520
N1	N4	1.341148
N2	C17	1.327947
N2	C13	1.314452
N3	H44	1.002104
N3	H43	1.006112
N3	C15	1.344612
N4	C20	1.319307
N5	C17	1.322531
N5	C20	1.337259
C6	H21	1.094055
C6	H22	1.094339
C6	C7	1.526369
C6	C8	1.527866
C7	C9	1.531064
C7	H23	1.094302
C7	H24	1.093162
C8	H26	1.094419
C8	H25	1.094172
C8	C10	1.523466
C9	H28	1.091882
C9	H27	1.095454
C9	C11	1.502296
C10	H29	1.094522
C10	C12	1.526165
C10	H30	1.095735
C11	C13	1.419135
C11	C15	1.383916
C12	C14	1.527304
C12	H32	1.094185
C12	H31	1.094412
C13	C16	1.507856
C14	C18	1.522602
C14	H34	1.093148
C14	H33	1.092655
C16	H35	1.095409
C16	H36	1.094571
C16	C19	1.518247
C18	H37	1.092145
C18	H39	1.089870
C18	H38	1.092039
C19	H42	1.088450
C19	H41	1.090068
C19	H40	1.087780
C20	H45	1.079555

Total SCF energy

	Value	Units
Total Energy	-860.51059675	Eh
Nuclear Repulsion	1596.67928731	Eh
Electronic Energy	-2457.18988405	Eh
One Electron Energy	-4334.74898720	Eh
Two Electron Energy	1877.55910315	Eh
Potential Energy	-1717.10726554	Eh
Kinetic Energy	856.59666879	Eh
Virial Ratio	2.00456916
Dispersion correction	-0.021128307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.89163	-6.11705	-0.22541
y	39.22366	-36.57863	2.64503
z	-2.33877	2.11790	-0.22088
μ [Debye]			6.77082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51059675	Eh
Final Single Point Energy	-860.53172505
Nuclear Repulsion	1596.67928731	Eh
Dispersion correction	-0.021128307	Eh

Report data

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