pefurazoate_CONF1180_gas

Title:	pefurazoate_CONF1180_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435626
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_CONF1180_gas
O	0.261494	-2.106687	1.629750
O	-4.177391	0.825235	-0.133455
O	-0.338441	-2.222884	-0.524411
O	-0.386223	2.098843	-2.152854
N	-0.820800	0.476985	-0.630454
N	1.345404	1.356845	-0.879450
N	3.329899	2.192097	-0.403181
C	-0.503308	-0.116223	0.653694
C	-1.552511	0.166997	1.738556
C	-2.116291	0.208219	-1.255859
C	-0.205051	-1.602503	0.494444
C	-0.017734	1.356737	-1.277959
C	-1.685946	1.651969	2.039811
C	-3.193571	1.203371	-0.983297
C	0.788727	-3.438668	1.613631
C	2.172718	-3.494672	0.991161
C	-3.435498	2.462175	-1.425820
C	3.178371	-2.568896	1.660391
C	2.209763	0.285953	-0.786868
C	2.091894	2.478241	-0.659215
C	-4.642064	2.885123	-0.795756
C	-5.043034	1.848680	-0.025428
C	3.420612	0.830484	-0.493841
C	4.544743	-2.563052	1.049913
C	4.944805	-3.241420	-0.018238
H	0.422877	0.337632	1.012964
H	-2.519038	-0.260130	1.468500
H	-1.234688	-0.353707	2.642625
H	-2.444791	-0.780550	-0.938748
H	-1.953863	0.139848	-2.331078
H	-0.737400	2.066320	2.386154
H	-2.002580	2.228810	1.171777
H	-2.421254	1.815877	2.826550
H	0.103396	-4.110271	1.093639
H	0.823155	-3.731084	2.663243
H	2.101206	-3.278404	-0.077175
H	2.517736	-4.530291	1.064793
H	-2.822537	3.018494	-2.113461
H	3.271649	-2.831864	2.720472
H	2.808724	-1.538207	1.656068
H	1.909066	-0.725475	-0.999841
H	1.656702	3.465028	-0.687928
H	-5.142771	3.832147	-0.908353
H	-5.892294	1.697051	0.619794
H	4.355545	0.309595	-0.360409
H	5.262733	-1.919728	1.549884
H	5.959605	-3.158702	-0.382213
H	4.293165	-3.905190	-0.571526

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	1.432623
O1	C11	1.326946
O2	C14	1.353928
O2	C22	1.344785
O3	C11	1.200305
O4	C12	1.204968
N5	C12	1.355781
N5	C10	1.463442
N5	C8	1.449735
N6	C20	1.365020
N6	C19	1.379311
N6	C12	1.420195
N7	C23	1.367640
N7	C20	1.296182
C8	C11	1.524253
C8	C9	1.535567
C8	H26	1.092190
C9	H28	1.090635
C9	H27	1.090661
C9	C13	1.521086
C10	H30	1.089566
C10	C14	1.491694
C10	H29	1.089099
C13	H32	1.089259
C13	H31	1.091503
C13	H33	1.089267
C14	C17	1.356076
C15	H34	1.091385
C15	H35	1.090127
C15	C16	1.518564
C16	H36	1.092350
C16	H37	1.094059
C16	C18	1.521929
C17	H38	1.076133
C17	C21	1.425366
C18	C24	1.496559
C18	H39	1.096186
C18	H40	1.094978
C19	C23	1.359608
C19	H41	1.076458
C20	H42	1.078872
C21	C22	1.352182
C21	H43	1.077144
C22	H44	1.077286
C23	H45	1.078531
C24	C25	1.327094
C24	H46	1.085977
C25	H48	1.082291
C25	H47	1.081267

Total SCF energy

	Value	Units
Total Energy	-1164.99919193	Eh
Nuclear Repulsion	2321.18929074	Eh
Electronic Energy	-3486.18848266	Eh
One Electron Energy	-6198.50088033	Eh
Two Electron Energy	2712.31239767	Eh
Potential Energy	-2325.06619045	Eh
Kinetic Energy	1160.06699853	Eh
Virial Ratio	2.00425165
Dispersion correction	-0.028569147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.77696	-8.68355	-0.90659
y	-11.56962	10.40620	-1.16341
z	12.75671	-11.29509	1.46162
μ [Debye]			5.27800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99919193	Eh
Final Single Point Energy	-1165.02776107
Nuclear Repulsion	2321.18929074	Eh
Dispersion correction	-0.028569147	Eh

Report data

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