ametoctradin_CONF1694_gas

Title:	ametoctradin_CONF1694_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423647
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_CONF1694_gas
N	-0.415826	-2.121253	1.515444
N	0.190773	-2.418444	-0.737238
N	0.493088	-0.623223	2.983296
N	-1.277336	-2.617335	2.416961
N	-1.498026	-3.675252	0.428439
C	0.711595	2.303379	1.048694
C	1.890604	1.692280	0.303244
C	0.265922	3.658209	0.502253
C	2.310973	0.317304	0.829041
C	-0.171239	3.657618	-0.962136
C	1.270488	-0.759505	0.660609
C	-1.306421	2.688725	-1.273155
C	1.066155	-1.448405	-0.562426
C	-1.749611	2.697447	-2.733711
C	0.470220	-1.125218	1.734085
C	1.837831	-1.097314	-1.807523
C	-0.551165	-2.759505	0.306150
C	-2.372703	4.009756	-3.190661
C	0.930297	-0.471505	-2.864597
C	-1.888073	-3.541312	1.700299
H	0.983735	2.435140	2.102992
H	-0.133184	1.608823	1.036665
H	1.650090	1.601782	-0.759161
H	2.746877	2.371491	0.361877
H	-0.560145	4.026528	1.117976
H	1.078939	4.379726	0.628650
H	2.596146	0.401874	1.882564
H	3.232119	0.011176	0.329897
H	-0.472765	4.675582	-1.222467
H	0.682577	3.432559	-1.609927
H	-2.164877	2.915618	-0.630669
H	-1.001905	1.669985	-1.013419
H	-2.468672	1.888906	-2.885703
H	-0.893112	2.457322	-3.371873
H	2.263722	-2.020733	-2.204662
H	2.673273	-0.430981	-1.596612
H	-1.662448	4.836425	-3.157098
H	-2.733277	3.937442	-4.216899
H	-3.223454	4.281978	-2.563153
H	0.111998	-1.144905	-3.112144
H	1.489085	-0.260575	-3.776285
H	0.497589	0.467312	-2.514846
H	-0.231319	-0.924913	3.614491
H	0.906197	0.275009	3.146862
H	-2.664827	-4.149860	2.138236

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	1.342024
N1	C17	1.374072
N1	C15	1.350913
N2	C13	1.318267
N2	C17	1.324935
N3	H44	1.002115
N3	C15	1.346495
N3	H43	1.007070
N4	C20	1.319219
N5	C17	1.322911
N5	C20	1.337051
C6	C8	1.527346
C6	H21	1.096798
C6	C7	1.522892
C6	H22	1.093711
C7	C9	1.530925
C7	H23	1.093042
C7	H24	1.094518
C8	H26	1.094331
C8	C10	1.528249
C8	H25	1.094148
C9	H27	1.094708
C9	H28	1.091499
C9	C11	1.506817
C10	C12	1.524508
C10	H29	1.093134
C10	H30	1.095119
C11	C13	1.418503
C11	C15	1.387993
C12	H31	1.096000
C12	C14	1.526341
C12	H32	1.094543
C13	C16	1.506325
C14	H34	1.094761
C14	C18	1.522893
C14	H33	1.092652
C16	H36	1.089241
C16	H35	1.091698
C16	C19	1.527305
C18	H37	1.090399
C18	H39	1.091626
C18	H38	1.090141
C19	H41	1.089913
C19	H42	1.091302
C19	H40	1.088283
C20	H45	1.079568

Total SCF energy

	Value	Units
Total Energy	-860.50981389	Eh
Nuclear Repulsion	1631.50503174	Eh
Electronic Energy	-2492.01484563	Eh
One Electron Energy	-4404.61064443	Eh
Two Electron Energy	1912.59579880	Eh
Potential Energy	-1717.10526411	Eh
Kinetic Energy	856.59545022	Eh
Virial Ratio	2.00456968
Dispersion correction	-0.022175417	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.50339	-1.51492	0.98847
y	36.57714	-34.63184	1.94530
z	-16.96651	17.84229	0.87578
μ [Debye]			5.97633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.50981389	Eh
Final Single Point Energy	-860.5319893
Nuclear Repulsion	1631.50503174	Eh
Dispersion correction	-0.022175417	Eh

Report data

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