pefurazoate_CONF6_gas

Title:	pefurazoate_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211151
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_CONF6_gas
O	0.072415	-0.961375	0.149863
O	-3.671756	0.395343	-0.030322
O	-1.509396	-0.970997	1.738307
O	0.170025	1.406676	-2.343561
N	-0.555475	1.724908	-0.203975
N	1.728136	1.507350	-0.699928
N	3.819083	0.830805	-0.563865
C	-0.426094	1.114352	1.122461
C	-1.257115	1.828133	2.183243
C	-1.915363	1.930826	-0.701686
C	-0.716399	-0.389543	1.052909
C	0.393445	1.524082	-1.166461
C	-0.786700	1.519060	3.598415
C	-2.689673	0.675776	-0.915585
C	-0.067139	-2.368476	-0.081803
C	0.698748	-3.194065	0.934000
C	-2.599273	-0.321541	-1.830489
C	2.214440	-2.989060	0.909575
C	2.336045	2.307817	0.243336
C	2.680514	0.646969	-1.155904
C	-3.587937	-1.282407	-1.471388
C	-4.201386	-0.790097	-0.369766
C	3.622205	1.872294	0.302150
C	2.849398	-3.466753	-0.359310
C	3.741092	-2.794561	-1.076415
H	0.620070	1.197994	1.425155
H	-1.167002	2.903259	2.006186
H	-2.313324	1.574058	2.088238
H	-1.845159	2.489117	-1.632831
H	-2.444309	2.569101	0.005941
H	-0.898995	0.464621	3.841741
H	0.260763	1.791700	3.739585
H	-1.371045	2.084767	4.323200
H	0.328088	-2.522846	-1.086080
H	-1.124778	-2.637046	-0.084890
H	0.474721	-4.245452	0.725863
H	0.306563	-3.000959	1.934126
H	-1.904959	-0.360134	-2.652949
H	2.640709	-3.550580	1.747359
H	2.470705	-1.941397	1.085354
H	1.822025	3.116885	0.733405
H	2.460344	-0.104092	-1.897888
H	-3.814161	-2.209523	-1.970970
H	-5.000851	-1.157913	0.251072
H	4.422466	2.258067	0.913067
H	2.554783	-4.461465	-0.687906
H	4.174300	-3.219701	-1.972212
H	4.081773	-1.805571	-0.792431

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	1.432856
O1	C11	1.328424
O2	C14	1.351599
O2	C22	1.342013
O3	C11	1.198626
O4	C12	1.203854
N5	C8	1.465930
N5	C10	1.462674
N5	C12	1.366440
N6	C12	1.413978
N6	C19	1.378422
N6	C20	1.362055
N7	C23	1.368737
N7	C20	1.296397
C8	C11	1.533237
C8	C9	1.524906
C8	H26	1.092281
C9	C13	1.523000
C9	H27	1.093328
C9	H28	1.090485
C10	C14	1.490121
C10	H30	1.089915
C10	H29	1.087956
C13	H32	1.091531
C13	H33	1.089402
C13	H31	1.087961
C14	C17	1.356415
C15	C16	1.516587
C15	H35	1.091210
C15	H34	1.090232
C16	C18	1.529688
C16	H36	1.094954
C16	H37	1.091490
C17	C21	1.424666
C17	H38	1.077034
C18	C24	1.497141
C18	H39	1.094939
C18	H40	1.092780
C19	C23	1.359171
C19	H41	1.076557
C20	H42	1.078475
C21	C22	1.353610
C21	H43	1.077174
C22	H44	1.076974
C23	H45	1.078173
C24	C25	1.327102
C24	H46	1.088221
C25	H48	1.083887
C25	H47	1.082065

Total SCF energy

	Value	Units
Total Energy	-1164.99750547	Eh
Nuclear Repulsion	2414.50168597	Eh
Electronic Energy	-3579.49919143	Eh
One Electron Energy	-6385.60069322	Eh
Two Electron Energy	2806.10150179	Eh
Potential Energy	-2325.07802390	Eh
Kinetic Energy	1160.08051844	Eh
Virial Ratio	2.00423849
Dispersion correction	-0.030436345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.44822	-5.39515	-0.94693
y	-9.69233	9.75633	0.06401
z	11.38085	-10.58987	0.79098
μ [Debye]			3.14035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99750547	Eh
Final Single Point Energy	-1165.02794181
Nuclear Repulsion	2414.50168597	Eh
Dispersion correction	-0.030436345	Eh

Report data

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