ametoctradin_CONF1013_gas

Title:	ametoctradin_CONF1013_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/244326
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF1013_gas
N	-0.214926	-3.064294	1.497366
N	1.310006	-3.274860	-0.283809
N	-1.551308	-1.260321	1.923405
N	-0.673443	-3.771708	2.541339
N	0.883295	-4.947497	1.393949
C	-0.088890	2.647491	0.245216
C	0.304793	1.215680	0.594675
C	0.425549	3.118037	-1.112104
C	-0.320226	0.161941	-0.328150
C	0.211470	4.605669	-1.375090
C	0.023808	-1.251516	0.052756
C	-1.250624	5.028774	-1.457818
C	0.961508	-2.055564	-0.644122
C	-1.421909	6.503714	-1.800052
C	-0.595202	-1.813437	1.159865
C	1.660378	-1.549552	-1.877946
C	0.729299	-3.776412	0.798028
C	-2.879933	6.928122	-1.897287
C	2.883566	-0.696836	-1.549557
C	0.025959	-4.883693	2.417707
H	0.301168	3.315618	1.019377
H	-1.178708	2.743531	0.288169
H	1.393144	1.115478	0.565293
H	0.028410	1.012923	1.633746
H	1.496677	2.899003	-1.175944
H	-0.046510	2.544679	-1.916200
H	-0.007369	0.352271	-1.353753
H	-1.409806	0.294485	-0.342562
H	0.714653	5.187452	-0.595084
H	0.708453	4.871270	-2.313126
H	-1.758052	4.823715	-0.509828
H	-1.762398	4.419071	-2.211122
H	-0.915333	6.716788	-2.746187
H	-0.913383	7.110472	-1.044817
H	0.975282	-0.989968	-2.518012
H	1.976257	-2.425284	-2.443808
H	-2.973897	7.986166	-2.142321
H	-3.405877	6.364381	-2.669492
H	-3.405914	6.761758	-0.955687
H	3.409821	-0.414283	-2.461212
H	3.578810	-1.250452	-0.919432
H	2.615907	0.221529	-1.026854
H	-1.864931	-1.757292	2.739816
H	-1.814010	-0.301710	1.805772
H	-0.101554	-5.692163	3.121730

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	1.373953
N1	C15	1.350244
N1	N4	1.341847
N2	C17	1.326328
N2	C13	1.318317
N3	C15	1.342784
N3	H43	1.005916
N3	H44	1.000892
N4	C20	1.319454
N5	C20	1.336853
N5	C17	1.322980
C6	C8	1.525903
C6	C7	1.525513
C6	H22	1.094884
C6	H21	1.094470
C7	C9	1.533825
C7	H24	1.094151
C7	H23	1.093349
C8	C10	1.525792
C8	H25	1.095156
C8	H26	1.094600
C9	C11	1.503765
C9	H28	1.097707
C9	H27	1.089021
C10	C12	1.524330
C10	H29	1.095479
C10	H30	1.094279
C11	C13	1.418243
C11	C15	1.387306
C12	C14	1.523782
C12	H32	1.095955
C12	H31	1.094631
C13	C16	1.505586
C14	C18	1.521647
C14	H33	1.094162
C14	H34	1.094136
C16	C19	1.526811
C16	H35	1.091868
C16	H36	1.089443
C18	H39	1.091304
C18	H38	1.091202
C18	H37	1.090105
C19	H42	1.090071
C19	H40	1.089906
C19	H41	1.089455
C20	H45	1.079598

Total SCF energy

	Value	Units
Total Energy	-860.51111844	Eh
Nuclear Repulsion	1538.75656490	Eh
Electronic Energy	-2399.26768335	Eh
One Electron Energy	-4218.98493607	Eh
Two Electron Energy	1819.71725272	Eh
Potential Energy	-1717.10761409	Eh
Kinetic Energy	856.59649565	Eh
Virial Ratio	2.00456997
Dispersion correction	-0.019167290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.10781	3.11827	-0.98953
y	52.52284	-50.15445	2.36839
z	-16.95656	17.02611	0.06955
μ [Debye]			6.52668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51111844	Eh
Nuclear Repulsion	1538.7565649	Eh
Dispersion correction	-0.019167290	Eh

Report data

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