ametoctradin_CONF179_gas

Title:	ametoctradin_CONF179_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423635
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_CONF179_gas
N	-0.039696	-2.629000	1.647753
N	0.703427	-2.727997	-0.584186
N	0.484451	-1.005759	3.173013
N	-0.798007	-3.327764	2.505608
N	-0.723045	-4.344787	0.485856
C	0.493018	1.942394	-0.237273
C	1.124480	1.636709	1.113774
C	-0.424689	3.157805	-0.200531
C	2.034034	0.400274	1.118594
C	-1.018343	3.502814	-1.560147
C	1.317670	-0.900860	0.876530
C	-1.934481	4.719216	-1.525467
C	1.339286	-1.599068	-0.360037
C	-2.507969	5.080271	-2.889880
C	0.597349	-1.467181	1.915241
C	2.148690	-1.056761	-1.511480
C	0.007098	-3.243993	0.420994
C	-3.420022	6.297591	-2.848021
C	2.052681	-1.872997	-2.788713
C	-1.173609	-4.338024	1.744780
H	-0.071738	1.072528	-0.587110
H	1.284746	2.111396	-0.975533
H	1.711521	2.501001	1.439271
H	0.325556	1.521027	1.854788
H	-1.234194	2.979681	0.515571
H	0.129837	4.021731	0.181949
H	2.565621	0.349588	2.075683
H	2.820931	0.539805	0.376497
H	-0.207142	3.680298	-2.274535
H	-1.572523	2.640269	-1.945207
H	-1.383897	5.578035	-1.125836
H	-2.755433	4.537604	-0.823296
H	-3.058557	4.223574	-3.289780
H	-1.687043	5.261949	-3.590079
H	3.195807	-0.989356	-1.197194
H	1.842369	-0.026285	-1.709160
H	-2.889025	7.177863	-2.481746
H	-3.812511	6.538563	-3.836071
H	-4.272545	6.131880	-2.187453
H	2.660571	-1.412195	-3.567513
H	1.027179	-1.933459	-3.147965
H	2.401969	-2.892641	-2.640950
H	-0.142896	-1.480148	3.800530
H	0.784126	-0.078762	3.403732
H	-1.812666	-5.113747	2.138782

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	C17	1.373078
N1	N4	1.341351
N1	C15	1.351739
N2	C17	1.327220
N2	C13	1.314930
N3	H44	1.001179
N3	C15	1.344487
N3	H43	1.006174
N4	C20	1.319303
N5	C17	1.322522
N5	C20	1.337140
C6	C7	1.522339
C6	H22	1.095638
C6	C8	1.523404
C6	H21	1.094533
C7	C9	1.534954
C7	H23	1.094334
C7	H24	1.095794
C8	H25	1.095367
C8	C10	1.523159
C8	H26	1.095517
C9	H27	1.095980
C9	H28	1.090589
C9	C11	1.504899
C10	H29	1.095398
C10	H30	1.095158
C10	C12	1.523202
C11	C13	1.420232
C11	C15	1.385100
C12	H31	1.095636
C12	H32	1.095440
C12	C14	1.523441
C13	C16	1.508328
C14	H33	1.094074
C14	H34	1.094169
C14	C18	1.521664
C16	H35	1.095342
C16	C19	1.518810
C16	H36	1.093065
C18	H37	1.091327
C18	H38	1.090118
C18	H39	1.091149
C19	H41	1.088289
C19	H40	1.090137
C19	H42	1.087892
C20	H45	1.079527

Total SCF energy

	Value	Units
Total Energy	-860.51375226	Eh
Nuclear Repulsion	1546.23650661	Eh
Electronic Energy	-2406.75025887	Eh
One Electron Energy	-4234.22221374	Eh
Two Electron Energy	1827.47195487	Eh
Potential Energy	-1717.11172309	Eh
Kinetic Energy	856.59797083	Eh
Virial Ratio	2.00457132
Dispersion correction	-0.018413570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.74395	4.35523	0.61129
y	44.13516	-42.04879	2.08637
z	-18.39612	19.43345	1.03733
μ [Debye]			6.12287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51375226	Eh
Final Single Point Energy	-860.53216583
Nuclear Repulsion	1546.23650661	Eh
Dispersion correction	-0.018413570	Eh

Report data

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