ametoctradin_CONF1060_gas

Title:	ametoctradin_CONF1060_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423693
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_CONF1060_gas
N	0.004333	-2.698790	1.715175
N	0.129490	-2.640790	-0.636295
N	0.452885	-0.957717	3.135387
N	-0.304057	-3.553302	2.701966
N	-0.493702	-4.555493	0.682227
C	0.226472	3.164136	1.046617
C	-0.156828	1.698029	0.864293
C	1.123777	3.741032	-0.048182
C	1.042405	0.746358	0.801060
C	0.575525	3.617773	-1.467645
C	0.644511	-0.700182	0.711873
C	-0.767836	4.302807	-1.683675
C	0.493904	-1.383068	-0.523011
C	-1.231760	4.263285	-3.134292
C	0.370919	-1.406366	1.869708
C	0.770840	-0.648690	-1.810505
C	-0.113381	-3.303972	0.488057
C	-2.568492	4.958161	-3.347339
C	0.436193	-1.430272	-3.068827
C	-0.588949	-4.641835	2.013317
H	0.733276	3.285003	2.009653
H	-0.688284	3.757811	1.120967
H	-0.815050	1.399099	1.686055
H	-0.758716	1.571893	-0.040365
H	1.300271	4.797905	0.172944
H	2.108600	3.267056	-0.005931
H	1.684651	0.907754	1.675004
H	1.673719	1.005607	-0.049665
H	1.308006	4.045479	-2.158944
H	0.493919	2.562656	-1.750849
H	-0.700437	5.345430	-1.353094
H	-1.533619	3.838118	-1.053786
H	-1.302037	3.222339	-3.464292
H	-0.471980	4.728107	-3.769753
H	1.828192	-0.361975	-1.825574
H	0.219197	0.296473	-1.806416
H	-2.878150	4.920977	-4.391795
H	-3.356806	4.491743	-2.754367
H	-2.518896	6.008635	-3.056253
H	-0.616696	-1.704707	-3.098688
H	1.010610	-2.351740	-3.132214
H	0.656405	-0.826946	-3.949491
H	0.129880	-1.559494	3.874296
H	0.522365	0.024649	3.317889
H	-0.884270	-5.549014	2.518488

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	1.341287
N1	C17	1.373288
N1	C15	1.352267
N2	C17	1.327767
N2	C13	1.314342
N3	H43	1.006208
N3	C15	1.345343
N3	H44	1.001587
N4	C20	1.319206
N5	C17	1.322366
N5	C20	1.337284
C6	H21	1.094942
C6	C8	1.528578
C6	C7	1.526313
C6	H22	1.093049
C7	H23	1.094490
C7	H24	1.093886
C7	C9	1.532265
C8	H26	1.093762
C8	C10	1.526646
C8	H25	1.094087
C9	H27	1.096497
C9	H28	1.090642
C9	C11	1.502914
C10	H30	1.095507
C10	H29	1.094237
C10	C12	1.523338
C11	C13	1.419139
C11	C15	1.383521
C12	H31	1.095851
C12	H32	1.095043
C12	C14	1.523508
C13	C16	1.507861
C14	H33	1.094261
C14	H34	1.094137
C14	C18	1.521543
C16	H36	1.094376
C16	H35	1.095639
C16	C19	1.518629
C18	H38	1.091146
C18	H39	1.091186
C18	H37	1.090027
C19	H42	1.089984
C19	H41	1.087693
C19	H40	1.088477
C20	H45	1.079530

Total SCF energy

	Value	Units
Total Energy	-860.51179688	Eh
Nuclear Repulsion	1576.30472164	Eh
Electronic Energy	-2436.81651852	Eh
One Electron Energy	-4294.20023166	Eh
Two Electron Energy	1857.38371314	Eh
Potential Energy	-1717.10919646	Eh
Kinetic Energy	856.59739957	Eh
Virial Ratio	2.00456970
Dispersion correction	-0.019977699	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.44645	2.81111	0.36466
y	43.99527	-41.72401	2.27125
z	-19.70942	20.62306	0.91364
μ [Debye]			6.29130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51179688	Eh
Final Single Point Energy	-860.53177458
Nuclear Repulsion	1576.30472164	Eh
Dispersion correction	-0.019977699	Eh

Report data

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