ametoctradin_CONF1432_gas

Title:	ametoctradin_CONF1432_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423670
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_CONF1432_gas
N	0.065292	-3.070505	1.707370
N	1.380073	-3.168789	-0.242012
N	-0.742495	-1.174672	2.699342
N	-0.487880	-3.894252	2.610824
N	0.666186	-5.065746	1.055415
C	-0.909581	2.441851	-0.148172
C	-0.718071	0.928807	-0.165953
C	0.210516	3.218609	-0.832833
C	0.515559	0.439152	0.597834
C	-0.031904	4.724311	-0.903706
C	0.610994	-1.060061	0.663478
C	-1.181779	5.138488	-1.814078
C	1.297954	-1.853154	-0.288772
C	-1.356122	6.649854	-1.899836
C	-0.038353	-1.724987	1.694270
C	1.966801	-1.245120	-1.492468
C	0.764300	-3.779864	0.759220
C	-2.490433	7.064954	-2.825118
C	1.158433	-1.507058	-2.761716
C	-0.086971	-5.067680	2.159918
H	-1.008359	2.789576	0.886896
H	-1.863352	2.668497	-0.631064
H	-1.610949	0.448873	0.247394
H	-0.655377	0.581215	-1.201383
H	1.151885	3.045464	-0.303797
H	0.357472	2.826035	-1.845463
H	0.509145	0.858838	1.610863
H	1.418910	0.848454	0.147005
H	-0.208363	5.111176	0.106079
H	0.883486	5.211283	-1.253380
H	-2.120198	4.693818	-1.468609
H	-1.009845	4.735200	-2.818292
H	-0.420824	7.103956	-2.240790
H	-1.535584	7.050168	-0.897408
H	2.949653	-1.707639	-1.594069
H	2.130790	-0.174848	-1.373769
H	-3.444245	6.651536	-2.493426
H	-2.598554	8.148911	-2.865339
H	-2.318623	6.713647	-3.843786
H	1.666173	-1.095035	-3.633742
H	0.168327	-1.052650	-2.707264
H	1.028732	-2.576838	-2.916378
H	-1.237921	-1.791807	3.321155
H	-1.034533	-0.218159	2.647032
H	-0.365291	-5.975812	2.673076

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	C15	1.349568
N1	C17	1.375060
N1	N4	1.341934
N2	C13	1.319024
N2	C17	1.324785
N3	H44	1.001469
N3	H43	1.006456
N3	C15	1.344928
N4	C20	1.319461
N5	C20	1.336853
N5	C17	1.323197
C6	H21	1.096374
C6	C7	1.525219
C6	H22	1.092809
C6	C8	1.525363
C7	H24	1.094014
C7	H23	1.094725
C7	C9	1.531331
C8	H25	1.093633
C8	H26	1.095961
C8	C10	1.526738
C9	C11	1.503681
C9	H27	1.096542
C9	H28	1.089412
C10	H30	1.094236
C10	C12	1.523986
C10	H29	1.095659
C11	C13	1.416930
C11	C15	1.387916
C12	H31	1.094400
C12	C14	1.523803
C12	H32	1.095741
C13	C16	1.505306
C14	H33	1.094185
C14	H34	1.094221
C14	C18	1.521551
C16	H35	1.090983
C16	C19	1.527436
C16	H36	1.089249
C18	H39	1.091155
C18	H38	1.090078
C18	H37	1.091188
C19	H40	1.089951
C19	H42	1.088656
C19	H41	1.090762
C20	H45	1.079582

Total SCF energy

	Value	Units
Total Energy	-860.51115329	Eh
Nuclear Repulsion	1531.62428679	Eh
Electronic Energy	-2392.13544008	Eh
One Electron Energy	-4204.76759409	Eh
Two Electron Energy	1812.63215401	Eh
Potential Energy	-1717.11080088	Eh
Kinetic Energy	856.59964760	Eh
Virial Ratio	2.00456632
Dispersion correction	-0.018819028	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.56469	7.76878	-0.79591
y	51.53289	-49.15959	2.37331
z	-21.00768	21.41076	0.40308
μ [Debye]			6.44461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51115329	Eh
Final Single Point Energy	-860.52997232
Nuclear Repulsion	1531.62428679	Eh
Dispersion correction	-0.018819028	Eh

Report data

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