ametoctradin_CONF458_gas

Title:	ametoctradin_CONF458_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423584
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_CONF458_gas
N	-0.064734	-2.424403	1.590888
N	0.398785	-2.756239	-0.693434
N	0.725506	-0.731218	2.909798
N	-0.765367	-2.991416	2.584924
N	-0.990255	-4.173370	0.668592
C	0.301574	2.075844	0.924655
C	1.465133	1.628469	0.050086
C	-0.380319	3.353885	0.441985
C	2.172600	0.360999	0.541516
C	-1.077453	3.220354	-0.906814
C	1.313641	-0.876232	0.533149
C	-1.827912	4.481143	-1.316793
C	1.130642	-1.662582	-0.632726
C	-2.515613	4.355389	-2.670142
C	0.672789	-1.295592	1.688672
C	1.850185	-1.323595	-1.910023
C	-0.201776	-3.139606	0.425745
C	-3.257163	5.619457	-3.080214
C	3.183194	-2.065745	-1.995177
C	-1.290519	-4.029812	1.963599
H	0.666617	2.245283	1.945087
H	-0.443688	1.276360	0.986041
H	1.112087	1.460323	-0.970218
H	2.199932	2.437544	-0.011276
H	-1.116334	3.662098	1.190728
H	0.355477	4.163869	0.394383
H	2.575133	0.534176	1.545112
H	3.056931	0.190190	-0.075124
H	-0.349257	2.974709	-1.685488
H	-1.775275	2.376556	-0.871114
H	-1.132277	5.327159	-1.340838
H	-2.572633	4.727686	-0.552233
H	-3.213515	3.513235	-2.643485
H	-1.771663	4.103920	-3.432117
H	2.012424	-0.250395	-2.011747
H	1.213170	-1.629910	-2.739586
H	-3.746418	5.501472	-4.047094
H	-4.026612	5.880753	-2.352010
H	-2.578046	6.470081	-3.157347
H	3.855373	-1.784842	-1.183063
H	3.688943	-1.848855	-2.935832
H	3.023370	-3.141504	-1.937347
H	0.110741	-1.099361	3.617261
H	1.021152	0.221524	3.003193
H	-1.930638	-4.719394	2.492974

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	1.341826
N1	C17	1.373992
N1	C15	1.351931
N2	C13	1.317340
N2	C17	1.326727
N3	H43	1.006960
N3	C15	1.346271
N3	H44	1.001921
N4	C20	1.319127
N5	C20	1.337090
N5	C17	1.322627
C6	H21	1.096926
C6	C7	1.522789
C6	H22	1.094696
C6	C8	1.526872
C7	C9	1.532479
C7	H24	1.094668
C7	H23	1.092673
C8	C10	1.524167
C8	H25	1.094225
C8	H26	1.095325
C9	H27	1.095093
C9	H28	1.091541
C9	C11	1.506194
C10	H30	1.095548
C10	H29	1.094049
C10	C12	1.523437
C11	C13	1.418132
C11	C15	1.386286
C12	H31	1.095550
C12	H32	1.095420
C12	C14	1.523253
C13	C16	1.504707
C14	H33	1.094075
C14	H34	1.094214
C14	C18	1.521816
C16	H35	1.090150
C16	H36	1.089859
C16	C19	1.528055
C18	H38	1.091150
C18	H39	1.091197
C18	H37	1.090022
C19	H40	1.090990
C19	H42	1.089103
C19	H41	1.089796
C20	H45	1.079590

Total SCF energy

	Value	Units
Total Energy	-860.51248617	Eh
Nuclear Repulsion	1565.63451770	Eh
Electronic Energy	-2426.14700387	Eh
One Electron Energy	-4272.83648144	Eh
Two Electron Energy	1846.68947756	Eh
Potential Energy	-1717.11335165	Eh
Kinetic Energy	856.60086548	Eh
Virial Ratio	2.00456644
Dispersion correction	-0.019191081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.54837	1.37999	0.83163
y	40.88375	-38.75076	2.13299
z	-16.60089	17.32330	0.72241
μ [Debye]			6.10197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51248617	Eh
Final Single Point Energy	-860.53167726
Nuclear Repulsion	1565.6345177	Eh
Dispersion correction	-0.019191081	Eh

Report data

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