pefurazoate_CONF892_gas

Title:	pefurazoate_CONF892_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435504
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF892_gas
O	-0.024795	-1.572752	0.735835
O	-3.785762	0.865788	-1.360186
O	-0.767168	-1.354605	2.835503
O	-0.557158	2.856739	-1.038427
N	-0.623184	1.093734	0.395872
N	1.391268	1.770480	-0.601162
N	3.301476	0.751071	-1.017721
C	-0.029481	0.605874	1.635025
C	-0.433002	1.427665	2.858817
C	-2.075853	1.101740	0.325565
C	-0.332496	-0.880486	1.823838
C	0.002575	1.978774	-0.438861
C	-0.070385	2.898796	2.717402
C	-2.551659	0.512830	-0.958096
C	-0.192782	-2.995930	0.752590
C	0.932025	-3.709418	1.478854
C	-2.009483	-0.368303	-1.831639
C	2.334060	-3.393599	0.954225
C	2.309598	2.758310	-0.875742
C	2.053078	0.577507	-0.721499
C	-2.988848	-0.562987	-2.851899
C	-4.042960	0.208920	-2.508988
C	3.478519	2.107116	-1.106605
C	2.514026	-3.727059	-0.493653
C	3.035623	-2.920855	-1.409731
H	1.056765	0.683508	1.540964
H	-1.500062	1.318486	3.064075
H	0.075914	1.004820	3.726506
H	-2.480696	2.110657	0.447055
H	-2.456161	0.515529	1.166352
H	-0.643035	3.397146	1.934800
H	-0.271709	3.429805	3.646966
H	0.989253	3.033145	2.490661
H	-0.211689	-3.274223	-0.300604
H	-1.158539	-3.251207	1.191871
H	0.739253	-4.781826	1.372706
H	0.878660	-3.500496	2.548520
H	-1.033947	-0.819682	-1.768832
H	3.046740	-3.977290	1.545588
H	2.590323	-2.345850	1.129620
H	2.044574	3.800773	-0.877106
H	1.554820	-0.372590	-0.612736
H	-2.909462	-1.190677	-3.723542
H	-5.001288	0.392768	-2.964792
H	4.439956	2.536326	-1.337121
H	2.199513	-4.725231	-0.791471
H	3.151410	-3.241932	-2.436343
H	3.388100	-1.922006	-1.177431

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C11	1.325769
O1	C15	1.433156
O2	C14	1.345090
O2	C22	1.348100
O3	C11	1.198831
O4	C12	1.201500
N5	C8	1.458078
N5	C10	1.454391
N5	C12	1.368082
N6	C20	1.369547
N6	C12	1.413576
N6	C19	1.376420
N7	C20	1.294747
N7	C23	1.370439
C8	C9	1.528344
C8	C11	1.528638
C8	H26	1.093071
C9	C13	1.521748
C9	H27	1.092093
C9	H28	1.091182
C10	H30	1.093252
C10	H29	1.093879
C10	C14	1.490299
C13	H32	1.089308
C13	H31	1.090297
C13	H33	1.091922
C14	C17	1.354041
C15	H34	1.089505
C15	H35	1.091247
C15	C16	1.517141
C16	C18	1.529928
C16	H37	1.091184
C16	H36	1.094754
C17	H38	1.076735
C17	C21	1.427581
C18	H40	1.092800
C18	H39	1.094677
C18	C24	1.496641
C19	H41	1.075625
C19	C23	1.357839
C20	H42	1.078320
C21	H43	1.077060
C21	C22	1.350770
C22	H44	1.077010
C23	H45	1.077831
C24	C25	1.327112
C24	H46	1.088100
C25	H48	1.084390
C25	H47	1.081864

Total SCF energy

	Value	Units
Total Energy	-1164.99752606	Eh
Nuclear Repulsion	2356.37362332	Eh
Electronic Energy	-3521.37114937	Eh
One Electron Energy	-6268.82751278	Eh
Two Electron Energy	2747.45636341	Eh
Potential Energy	-2325.07073520	Eh
Kinetic Energy	1160.07320915	Eh
Virial Ratio	2.00424483
Dispersion correction	-0.028733644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.49547	-7.83176	-0.33628
y	-10.42398	9.88233	-0.54165
z	8.98664	-8.36189	0.62475
μ [Debye]			2.26887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99752606	Eh
Final Single Point Energy	-1165.0262597
Nuclear Repulsion	2356.37362332	Eh
Dispersion correction	-0.028733644	Eh

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