ametoctradin_CONF104_gas

Title:	ametoctradin_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/244298
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF104_gas
N	0.432259	-3.015202	1.872652
N	0.802676	-3.123876	-0.451020
N	0.038787	-1.115097	3.091047
N	0.338961	-3.831646	2.932637
N	0.729337	-5.010856	1.041344
C	-1.382619	2.408816	0.450631
C	-1.174557	0.899945	0.524627
C	-0.861618	3.052111	-0.829482
C	0.294625	0.475694	0.617636
C	-1.170229	4.541842	-0.911564
C	0.463134	-1.015829	0.685033
C	-0.691488	5.187948	-2.204761
C	0.701764	-1.813597	-0.464802
C	-1.007482	6.676275	-2.285861
C	0.314853	-1.668385	1.895580
C	0.861010	-1.144005	-1.806543
C	0.670203	-3.728804	0.723440
C	-0.542643	7.311290	-3.588278
C	1.023509	-2.101596	-2.973892
C	0.527480	-5.006736	2.363392
H	-0.914333	2.888819	1.317489
H	-2.452894	2.617868	0.538155
H	-1.715967	0.499242	1.386202
H	-1.626370	0.425083	-0.351807
H	0.219974	2.907877	-0.915894
H	-1.303185	2.541214	-1.692398
H	0.756236	0.956196	1.489424
H	0.851709	0.870611	-0.231830
H	-2.250239	4.693225	-0.809375
H	-0.714170	5.054495	-0.057634
H	-1.148149	4.673944	-3.057544
H	0.388847	5.040206	-2.309911
H	-0.542492	7.191876	-1.440114
H	-2.085578	6.823572	-2.170829
H	1.726242	-0.473922	-1.759229
H	0.002072	-0.488148	-1.981641
H	-0.780757	8.374467	-3.623628
H	0.536575	7.211717	-3.714924
H	-1.017546	6.839628	-4.450047
H	1.899857	-2.734501	-2.852847
H	1.132170	-1.539370	-3.901393
H	0.162451	-2.759775	-3.073287
H	0.098856	-1.701072	3.907208
H	0.121899	-0.123960	3.212743
H	0.512901	-5.910644	2.953365

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	1.373511
N1	C15	1.352119
N1	N4	1.341213
N2	C17	1.327721
N2	C13	1.314231
N3	C15	1.345913
N3	H43	1.006526
N3	H44	1.002033
N4	C20	1.319248
N5	C20	1.337376
N5	C17	1.322202
C6	C7	1.524945
C6	C8	1.524454
C6	H21	1.095964
C6	H22	1.094007
C7	C9	1.532036
C7	H24	1.094425
C7	H23	1.093617
C8	C10	1.523574
C8	H26	1.095729
C8	H25	1.094583
C9	C11	1.502524
C9	H27	1.097261
C9	H28	1.089906
C10	C12	1.522828
C10	H30	1.095445
C10	H29	1.095345
C11	C13	1.419683
C11	C15	1.383199
C12	C14	1.523662
C12	H32	1.095449
C12	H31	1.095435
C13	C16	1.507973
C14	C18	1.521713
C14	H33	1.094234
C14	H34	1.094175
C16	C19	1.518582
C16	H35	1.095389
C16	H36	1.094798
C18	H38	1.091176
C18	H39	1.091166
C18	H37	1.090089
C19	H41	1.090029
C19	H42	1.088347
C19	H40	1.087753
C20	H45	1.079505

Total SCF energy

	Value	Units
Total Energy	-860.51389365	Eh
Nuclear Repulsion	1522.15485377	Eh
Electronic Energy	-2382.66874743	Eh
One Electron Energy	-4185.97590629	Eh
Two Electron Energy	1803.30715887	Eh
Potential Energy	-1717.11521827	Eh
Kinetic Energy	856.60132462	Eh
Virial Ratio	2.00456755
Dispersion correction	-0.018066206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.70128	7.44847	-0.25282
y	50.63826	-48.28018	2.35808
z	-22.19973	22.94824	0.74851
μ [Debye]			6.32124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51389365	Eh
Nuclear Repulsion	1522.15485377	Eh
Dispersion correction	-0.018066206	Eh

Report data

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