ametoctradin_CONF1554_gas

Title:	ametoctradin_CONF1554_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423659
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_CONF1554_gas
N	-0.569872	-2.107463	1.101873
N	0.934782	-2.806891	-0.565031
N	-0.322366	-0.309265	2.490621
N	-1.755207	-2.459945	1.623334
N	-1.141425	-3.893098	-0.016928
C	0.786566	2.134498	0.158132
C	2.173336	1.511061	0.239763
C	0.732060	3.318472	-0.800855
C	2.266875	0.298954	1.171438
C	-0.635698	3.988306	-0.898269
C	1.369143	-0.851905	0.798798
C	-1.729602	3.083587	-1.458907
C	1.686656	-1.778064	-0.227367
C	-3.036240	3.809622	-1.766605
C	0.173755	-1.043982	1.476985
C	2.931262	-1.634847	-1.062522
C	-0.197235	-2.974281	0.102634
C	-3.712664	4.413592	-0.542840
C	2.594859	-1.201263	-2.488222
C	-2.035187	-3.533652	0.910046
H	0.471986	2.471931	1.154391
H	0.066427	1.372991	-0.153391
H	2.489562	1.218479	-0.765565
H	2.893846	2.264002	0.573426
H	1.472704	4.061783	-0.490539
H	1.040820	2.985316	-1.797569
H	2.061126	0.617235	2.198177
H	3.302796	-0.043784	1.206175
H	-0.924128	4.362052	0.089273
H	-0.546329	4.872174	-1.537948
H	-1.934036	2.264165	-0.762557
H	-1.362051	2.611645	-2.376145
H	-3.724087	3.107541	-2.244777
H	-2.847797	4.595194	-2.504923
H	3.422278	-2.609118	-1.093396
H	3.641504	-0.937206	-0.620061
H	-3.904996	3.652457	0.216331
H	-3.104161	5.192027	-0.081385
H	-4.670473	4.864531	-0.802804
H	2.103608	-0.227265	-2.506742
H	1.926280	-1.921514	-2.956387
H	3.498544	-1.129971	-3.093052
H	-1.256918	-0.521576	2.799970
H	0.018404	0.620604	2.641780
H	-2.949785	-4.081532	1.080747

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	1.342082
N1	C17	1.374304
N1	C15	1.350808
N2	C13	1.318263
N2	C17	1.324862
N3	H44	1.001813
N3	H43	1.007055
N3	C15	1.346627
N4	C20	1.319096
N5	C17	1.322881
N5	C20	1.336897
C6	H22	1.093407
C6	C7	1.522652
C6	C8	1.524605
C6	H21	1.097886
C7	C9	1.531656
C7	H24	1.094251
C7	H23	1.093749
C8	H26	1.095338
C8	H25	1.094240
C8	C10	1.526083
C9	H28	1.091700
C9	H27	1.094453
C9	C11	1.506406
C10	C12	1.526256
C10	H30	1.094714
C10	H29	1.094585
C11	C13	1.418309
C11	C15	1.387726
C12	C14	1.526141
C12	H32	1.095056
C12	H31	1.094600
C13	C16	1.505669
C14	H34	1.094417
C14	H33	1.093023
C14	C18	1.523132
C16	H36	1.089458
C16	C19	1.527672
C16	H35	1.091446
C18	H39	1.090103
C18	H38	1.090494
C18	H37	1.092089
C19	H42	1.089747
C19	H40	1.091028
C19	H41	1.088549
C20	H45	1.079723

Total SCF energy

	Value	Units
Total Energy	-860.51076607	Eh
Nuclear Repulsion	1597.93552224	Eh
Electronic Energy	-2458.44628830	Eh
One Electron Energy	-4337.43523172	Eh
Two Electron Energy	1878.98894342	Eh
Potential Energy	-1717.10473716	Eh
Kinetic Energy	856.59397110	Eh
Virial Ratio	2.00457252
Dispersion correction	-0.020135221	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.95382	-0.38112	0.57270
y	37.79341	-35.63376	2.15965
z	-11.09442	11.91207	0.81765
μ [Debye]			6.04746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51076607	Eh
Final Single Point Energy	-860.53090129
Nuclear Repulsion	1597.93552224	Eh
Dispersion correction	-0.020135221	Eh

Report data

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