ametoctradin_CONF1131_gas

Title:	ametoctradin_CONF1131_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423688
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_CONF1131_gas
N	-0.517510	-1.634798	0.914810
N	0.919616	-2.497147	-0.737895
N	-0.063347	0.085843	2.350444
N	-1.755122	-1.826987	1.395961
N	-1.310839	-3.278108	-0.281917
C	1.451978	2.612379	0.345922
C	2.642645	1.665137	0.189498
C	0.220456	2.267894	-0.486784
C	2.605763	0.388836	1.043404
C	-0.978249	3.148871	-0.160864
C	1.570953	-0.638930	0.671865
C	-2.214333	2.811403	-0.983996
C	1.795153	-1.594900	-0.355963
C	-3.419850	3.679245	-0.645257
C	0.355338	-0.688691	1.331684
C	3.124286	-1.615949	-1.067342
C	-0.247613	-2.512192	-0.105792
C	-4.649638	3.338766	-1.474577
C	3.237256	-2.659255	-2.164786
C	-2.169624	-2.822874	0.636442
H	1.771790	3.622472	0.073904
H	1.179869	2.686258	1.406917
H	2.757167	1.402096	-0.865951
H	3.554649	2.203571	0.460320
H	0.473937	2.369264	-1.547036
H	-0.060218	1.221606	-0.355310
H	2.493895	0.674217	2.094885
H	3.593164	-0.075251	1.000076
H	-1.218482	3.049386	0.904253
H	-0.713421	4.201535	-0.309446
H	-2.472890	1.757513	-0.833497
H	-1.980871	2.912901	-2.049211
H	-3.160345	4.732436	-0.789767
H	-3.655264	3.571474	0.418121
H	3.912445	-1.780023	-0.324419
H	3.325915	-0.623236	-1.479827
H	-5.497864	3.971206	-1.212053
H	-4.457596	3.471646	-2.540421
H	-4.953659	2.301600	-1.324500
H	4.225663	-2.609047	-2.621672
H	2.493301	-2.503119	-2.943474
H	3.090828	-3.665204	-1.777419
H	-1.025968	0.001883	2.633477
H	0.410007	0.946005	2.550242
H	-3.158187	-3.236976	0.765712

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	1.341688
N1	C17	1.372696
N1	C15	1.353058
N2	C13	1.313958
N2	C17	1.327480
N3	H43	1.006874
N3	H44	1.001929
N3	C15	1.346504
N4	C20	1.319269
N5	C20	1.337211
N5	C17	1.322156
C6	C8	1.526013
C6	H21	1.093874
C6	C7	1.529517
C6	H22	1.097821
C7	H24	1.093164
C7	H23	1.093745
C7	C9	1.536053
C8	H25	1.094835
C8	H26	1.091230
C8	C10	1.522904
C9	H28	1.091886
C9	H27	1.095248
C9	C11	1.505050
C10	C12	1.522936
C10	H30	1.095588
C10	H29	1.096396
C11	C13	1.421469
C11	C15	1.384037
C12	C14	1.523537
C12	H32	1.095212
C12	H31	1.095530
C13	C16	1.507680
C14	H34	1.094444
C14	H33	1.094275
C14	C18	1.521866
C16	H35	1.095468
C16	C19	1.518431
C16	H36	1.093745
C18	H38	1.091128
C18	H37	1.090131
C18	H39	1.091176
C19	H40	1.090052
C19	H41	1.088211
C19	H42	1.087855
C20	H45	1.079559

Total SCF energy

	Value	Units
Total Energy	-860.50981280	Eh
Nuclear Repulsion	1617.48905211	Eh
Electronic Energy	-2477.99886491	Eh
One Electron Energy	-4376.63362486	Eh
Two Electron Energy	1898.63475994	Eh
Potential Energy	-1717.10717621	Eh
Kinetic Energy	856.59736341	Eh
Virial Ratio	2.00456743
Dispersion correction	-0.020649867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.62815	0.22297	0.85112
y	29.40303	-27.42392	1.97910
z	-8.41004	9.34058	0.93055
μ [Debye]			5.96493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.5098128	Eh
Final Single Point Energy	-860.53046267
Nuclear Repulsion	1617.48905211	Eh
Dispersion correction	-0.020649867	Eh

Report data

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