pefurazoate_CONF20_gas

Title:	pefurazoate_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211268
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF20_gas
O	0.349604	-0.880310	0.841450
O	-3.459313	0.248574	0.098004
O	-1.348584	-0.525368	2.258769
O	0.614481	0.688123	-2.180982
N	-0.340339	1.568600	-0.300253
N	1.980850	1.565988	-0.597374
N	4.162053	1.443073	-0.296679
C	-0.286742	1.358030	1.148103
C	-1.207205	2.301244	1.914996
C	-1.664284	1.527186	-0.919395
C	-0.530493	-0.118767	1.483749
C	0.709472	1.210231	-1.099081
C	-0.821051	2.429771	3.382534
C	-2.399840	0.244684	-0.741779
C	0.282367	-2.297039	1.041395
C	1.552180	-2.915405	0.497386
C	-2.215810	-1.002118	-1.240836
C	1.699775	-2.884777	-1.024297
C	2.341621	2.685444	0.124685
C	3.131896	0.868226	-0.829809
C	-3.225666	-1.819092	-0.657625
C	-3.944831	-1.002141	0.146559
C	3.685255	2.583292	0.292245
C	0.715327	-3.760018	-1.734461
C	0.017872	-3.410630	-2.807460
H	0.734845	1.562904	1.476006
H	-1.141629	3.284632	1.441298
H	-2.246258	1.979635	1.840529
H	-1.538315	1.741581	-1.978862
H	-2.256597	2.343372	-0.503566
H	-0.918207	1.483204	3.910095
H	0.206891	2.779091	3.496275
H	-1.467204	3.150207	3.882720
H	-0.607267	-2.685196	0.537930
H	0.182609	-2.511506	2.107177
H	1.575293	-3.956119	0.835212
H	2.413672	-2.430732	0.963613
H	-1.444586	-1.303661	-1.928043
H	2.710218	-3.230278	-1.267475
H	1.623882	-1.864261	-1.404367
H	1.634864	3.449151	0.399975
H	3.135274	-0.055762	-1.385262
H	-3.389640	-2.871385	-0.819134
H	-4.795565	-1.165077	0.786477
H	4.340657	3.274783	0.796914
H	0.599952	-4.766902	-1.339122
H	-0.655474	-4.101234	-3.297066
H	0.111866	-2.425290	-3.249469

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	C15	1.432348
O1	C11	1.329311
O2	C14	1.351937
O2	C22	1.342525
O3	C11	1.198021
O4	C12	1.205043
N5	C8	1.464564
N5	C10	1.462150
N5	C12	1.366989
N6	C12	1.412330
N6	C19	1.380111
N6	C20	1.365945
N7	C23	1.369039
N7	C20	1.294566
C8	C11	1.533950
C8	C9	1.524805
C8	H26	1.092307
C9	C13	1.522925
C9	H27	1.093500
C9	H28	1.090233
C10	C14	1.489094
C10	H30	1.090829
C10	H29	1.088257
C13	H32	1.091616
C13	H33	1.089370
C13	H31	1.088002
C14	C17	1.355522
C15	C16	1.513522
C15	H34	1.093431
C15	H35	1.091714
C16	C18	1.529131
C16	H36	1.094416
C16	H37	1.092906
C17	C21	1.423865
C17	H38	1.076089
C18	C24	1.496502
C18	H39	1.095218
C18	H40	1.091634
C19	C23	1.357889
C19	H41	1.076354
C20	H42	1.078097
C21	C22	1.353262
C21	H43	1.077169
C22	H44	1.076936
C23	H45	1.078148
C24	C25	1.326590
C24	H46	1.087851
C25	H48	1.084021
C25	H47	1.081685

Total SCF energy

	Value	Units
Total Energy	-1164.99674015	Eh
Nuclear Repulsion	2422.80166497	Eh
Electronic Energy	-3587.79840513	Eh
One Electron Energy	-6402.05941317	Eh
Two Electron Energy	2814.26100804	Eh
Potential Energy	-2325.07342882	Eh
Kinetic Energy	1160.07668866	Eh
Virial Ratio	2.00424114
Dispersion correction	-0.031156840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.68018	-0.20289	-0.88306
y	-7.79656	7.79903	0.00247
z	5.44633	-4.84397	0.60236
μ [Debye]			2.71704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99674015	Eh
Final Single Point Energy	-1165.02789699
Nuclear Repulsion	2422.80166497	Eh
Dispersion correction	-0.031156840	Eh

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