ametoctradin_CONF450_gas

Title:	ametoctradin_CONF450_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423587
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_CONF450_gas
N	-0.238067	-2.196892	-0.558343
N	-0.570418	-1.077105	1.484671
N	1.579376	-1.981366	-1.936226
N	-0.853748	-3.088954	-1.348405
N	-2.107880	-2.632344	0.478640
C	1.938897	2.297777	-0.891041
C	2.761219	1.040022	-1.170015
C	0.437803	2.148418	-1.110697
C	2.738962	-0.034859	-0.071618
C	-0.332261	3.439103	-0.864487
C	1.423084	-0.730003	0.158303
C	-1.832803	3.313842	-1.120989
C	0.599569	-0.507968	1.295430
C	-2.543059	2.238907	-0.298991
C	0.967148	-1.629307	-0.789638
C	1.047521	0.447705	2.373128
C	-0.995297	-1.921472	0.552562
C	-2.397940	2.416036	1.205669
C	0.135606	0.503398	3.586444
C	-1.964242	-3.303294	-0.669168
H	2.304979	3.096764	-1.543404
H	2.134290	2.643149	0.130518
H	2.442230	0.614967	-2.126627
H	3.806461	1.330653	-1.306400
H	0.258398	1.805477	-2.136038
H	0.043258	1.363383	-0.465445
H	3.085308	0.419311	0.856891
H	3.506446	-0.783076	-0.308279
H	-0.156006	3.775271	0.162354
H	0.070007	4.230119	-1.505500
H	-1.994989	3.110922	-2.184328
H	-2.304828	4.281600	-0.924706
H	-2.181945	1.245948	-0.581114
H	-3.604279	2.247126	-0.561379
H	1.142122	1.446961	1.933906
H	2.058685	0.177758	2.691993
H	-2.768640	3.391241	1.529091
H	-2.952710	1.649388	1.745883
H	-1.357126	2.339424	1.525536
H	0.529660	1.215390	4.311513
H	0.058478	-0.468227	4.071027
H	-0.872839	0.810554	3.319553
H	1.193819	-2.754289	-2.453517
H	2.551955	-1.772930	-2.061434
H	-2.708498	-3.992595	-1.038375

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	1.341281
N1	C17	1.372357
N1	C15	1.352107
N2	C17	1.327518
N2	C13	1.314762
N3	H44	1.002513
N3	C15	1.346638
N3	H43	1.006804
N4	C20	1.319281
N5	C17	1.322363
N5	C20	1.337262
C6	C8	1.524415
C6	H22	1.095921
C6	H21	1.094520
C6	C7	1.528394
C7	H23	1.094318
C7	H24	1.093434
C7	C9	1.536991
C8	H25	1.095956
C8	C10	1.522986
C8	H26	1.090090
C9	C11	1.505863
C9	H27	1.090117
C9	H28	1.097665
C10	H30	1.094725
C10	C12	1.527452
C10	H29	1.094750
C11	C13	1.421455
C11	C15	1.383914
C12	C14	1.528277
C12	H31	1.094610
C12	H32	1.094482
C13	C16	1.508445
C14	C18	1.521984
C14	H34	1.093208
C14	H33	1.093602
C16	C19	1.518824
C16	H36	1.094074
C16	H35	1.095618
C18	H38	1.089656
C18	H39	1.091548
C18	H37	1.092266
C19	H40	1.089925
C19	H42	1.087445
C19	H41	1.088496
C20	H45	1.079522

Total SCF energy

	Value	Units
Total Energy	-860.50802368	Eh
Nuclear Repulsion	1680.57756338	Eh
Electronic Energy	-2541.08558706	Eh
One Electron Energy	-4503.16512505	Eh
Two Electron Energy	1962.07953799	Eh
Potential Energy	-1717.10583942	Eh
Kinetic Energy	856.59781573	Eh
Virial Ratio	2.00456481
Dispersion correction	-0.024084859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.22344	-2.21619	2.00725
y	29.87706	-29.44386	0.43321
z	2.62329	-3.59157	-0.96828
μ [Debye]			5.77066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50802368	Eh
Final Single Point Energy	-860.53210854
Nuclear Repulsion	1680.57756338	Eh
Dispersion correction	-0.024084859	Eh

Report data

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