ametoctradin_CONF65_gas

Title:	ametoctradin_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423561
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_CONF65_gas
N	-0.735487	-1.245439	0.849627
N	0.329203	-1.985684	-1.114721
N	0.153448	0.110030	2.454783
N	-1.922373	-1.341715	1.468089
N	-1.931407	-2.506442	-0.471642
C	1.668252	2.643733	0.499069
C	2.796570	1.657684	0.191351
C	0.438145	2.497455	-0.394807
C	2.665968	0.272424	0.843627
C	-0.787578	3.220994	0.147306
C	1.447496	-0.530994	0.469595
C	-2.049191	3.019944	-0.687958
C	1.383398	-1.300436	-0.719194
C	-2.537901	1.575602	-0.733168
C	0.322244	-0.522856	1.280839
C	2.587584	-1.435632	-1.610337
C	-0.739487	-1.949645	-0.330073
C	-3.862813	1.420528	-1.463866
C	3.439410	-2.636736	-1.200546
C	-2.586457	-2.107893	0.623338
H	2.049227	3.664486	0.406834
H	1.376342	2.551363	1.552115
H	2.888435	1.547554	-0.893389
H	3.747322	2.079662	0.527819
H	0.677839	2.878485	-1.393198
H	0.206493	1.442644	-0.535997
H	2.713404	0.393411	1.931037
H	3.562230	-0.304457	0.606014
H	-0.982160	2.872451	1.168425
H	-0.571441	4.290830	0.230996
H	-1.877877	3.379989	-1.708264
H	-2.845570	3.650056	-0.279420
H	-2.637318	1.192290	0.287477
H	-1.793907	0.939967	-1.220629
H	3.194091	-0.529457	-1.609180
H	2.229683	-1.578886	-2.629636
H	-4.655293	1.993546	-0.979466
H	-3.789658	1.768836	-2.495430
H	-4.176156	0.376952	-1.492193
H	2.852788	-3.553211	-1.247666
H	3.819189	-2.536520	-0.182696
H	4.295777	-2.748998	-1.865204
H	-0.764815	0.102876	2.866708
H	0.803235	0.811799	2.750450
H	-3.607893	-2.391478	0.827374

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	1.351616
N1	N4	1.341813
N1	C17	1.373905
N2	C13	1.318079
N2	C17	1.326299
N3	C15	1.344314
N3	H43	1.006449
N3	H44	1.001060
N4	C20	1.319712
N5	C20	1.336755
N5	C17	1.323155
C6	H22	1.096654
C6	H21	1.093429
C6	C8	1.527604
C6	C7	1.529733
C7	C9	1.536706
C7	H23	1.094179
C7	H24	1.093255
C8	H25	1.095181
C8	H26	1.089139
C8	C10	1.523086
C9	H27	1.095148
C9	C11	1.506670
C9	H28	1.092034
C10	H30	1.094654
C10	H29	1.096371
C10	C12	1.526353
C11	C15	1.387218
C11	C13	1.417522
C12	C14	1.525452
C12	H31	1.095447
C12	H32	1.094607
C13	C16	1.504153
C14	C18	1.520973
C14	H33	1.094773
C14	H34	1.093242
C16	C19	1.528459
C16	H36	1.089764
C16	H35	1.090415
C18	H37	1.091337
C18	H38	1.091235
C18	H39	1.089971
C19	H41	1.091006
C19	H40	1.089161
C19	H42	1.089834
C20	H45	1.079529

Total SCF energy

	Value	Units
Total Energy	-860.50768070	Eh
Nuclear Repulsion	1688.19028033	Eh
Electronic Energy	-2548.69796103	Eh
One Electron Energy	-4518.10735582	Eh
Two Electron Energy	1969.40939480	Eh
Potential Energy	-1717.10483804	Eh
Kinetic Energy	856.59715734	Eh
Virial Ratio	2.00456518
Dispersion correction	-0.024596369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.31720	-4.99566	1.32154
y	21.32017	-19.81251	1.50766
z	-5.21099	6.37346	1.16247
μ [Debye]			5.89063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.5076807	Eh
Final Single Point Energy	-860.53227707
Nuclear Repulsion	1688.19028033	Eh
Dispersion correction	-0.024596369	Eh

Report data

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