ametoctradin_CONF1708_gas

Title:	ametoctradin_CONF1708_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423643
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_CONF1708_gas
N	-0.564125	-2.480010	0.708079
N	1.571772	-3.077341	-0.078758
N	-1.274611	-0.376541	1.253412
N	-1.739791	-3.051152	1.010498
N	-0.250785	-4.601786	0.305304
C	-0.184380	1.587430	-1.399516
C	1.254954	1.390139	-0.928870
C	-0.958462	2.674013	-0.650460
C	1.398510	0.673481	0.420965
C	-0.537311	4.087559	-1.040376
C	0.988694	-0.774884	0.396852
C	-1.207871	5.193982	-0.232272
C	1.881952	-1.802271	-0.015157
C	-2.723450	5.260928	-0.384000
C	-0.284777	-1.157348	0.782252
C	3.300385	-1.446632	-0.384086
C	0.339236	-3.418592	0.278393
C	-3.329184	6.461583	0.328817
C	4.129898	-2.609022	-0.901249
C	-1.480588	-4.317473	0.747424
H	-0.716015	0.633626	-1.342403
H	-0.177421	1.845536	-2.462243
H	1.796275	0.819570	-1.687052
H	1.763174	2.356705	-0.868551
H	-2.026236	2.545779	-0.844395
H	-0.834176	2.565068	0.435916
H	0.841953	1.214061	1.192966
H	2.438271	0.748102	0.744683
H	0.546554	4.187497	-0.934331
H	-0.748636	4.236374	-2.104676
H	-0.780917	6.154893	-0.535663
H	-0.953949	5.078030	0.827336
H	-3.181286	4.346029	0.001682
H	-2.978551	5.299689	-1.447751
H	3.785412	-1.013965	0.498103
H	3.291491	-0.642758	-1.125117
H	-2.934394	7.397845	-0.068793
H	-4.413289	6.488783	0.218694
H	-3.107887	6.441632	1.397249
H	4.209964	-3.404632	-0.163811
H	5.135282	-2.265515	-1.145293
H	3.692063	-3.044499	-1.797569
H	-2.178520	-0.798510	1.387856
H	-1.234063	0.617171	1.130221
H	-2.238424	-5.073385	0.887896

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	1.341585
N1	C17	1.371724
N1	C15	1.353873
N2	C17	1.327838
N2	C13	1.313796
N3	H44	1.002140
N3	H43	1.006571
N3	C15	1.345891
N4	C20	1.319077
N5	C17	1.322421
N5	C20	1.337430
C6	C7	1.527126
C6	H22	1.093643
C6	H21	1.093453
C6	C8	1.530016
C7	H24	1.093698
C7	C9	1.535012
C7	H23	1.092436
C8	C10	1.525620
C8	H26	1.098876
C8	H25	1.092793
C9	C11	1.505421
C9	H27	1.094517
C9	H28	1.091542
C10	H29	1.093616
C10	H30	1.095235
C10	C12	1.525403
C11	C13	1.422387
C11	C15	1.384392
C12	C14	1.524625
C12	H31	1.094388
C12	H32	1.095760
C13	C16	1.508158
C14	H33	1.093346
C14	H34	1.094598
C14	C18	1.522036
C16	C19	1.518782
C16	H35	1.095769
C16	H36	1.093352
C18	H39	1.091292
C18	H38	1.090023
C18	H37	1.091118
C19	H41	1.090115
C19	H40	1.087759
C19	H42	1.088453
C20	H45	1.079560

Total SCF energy

	Value	Units
Total Energy	-860.51012483	Eh
Nuclear Repulsion	1567.95309039	Eh
Electronic Energy	-2428.46321523	Eh
One Electron Energy	-4277.35369941	Eh
Two Electron Energy	1848.89048419	Eh
Potential Energy	-1717.10245164	Eh
Kinetic Energy	856.59232681	Eh
Virial Ratio	2.00457370
Dispersion correction	-0.019673240	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.82131	0.51174	-0.30958
y	43.89181	-41.38313	2.50868
z	-7.40092	7.45211	0.05119
μ [Debye]			6.42624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51012483	Eh
Final Single Point Energy	-860.52979807
Nuclear Repulsion	1567.95309039	Eh
Dispersion correction	-0.019673240	Eh

Report data

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