pefurazoate_CONF657_gas

Title:	pefurazoate_CONF657_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211135
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_CONF657_gas
O	0.213670	-0.796420	1.177191
O	-2.570312	-0.970461	-0.208274
O	-0.762278	-0.095406	3.063596
O	-0.141456	2.380810	-2.059418
N	-0.437878	1.573904	0.032124
N	1.713967	2.102832	-0.784093
N	3.751268	2.918045	-1.010228
C	-0.033810	1.528860	1.428108
C	-0.697025	2.610594	2.280681
C	-1.851011	1.344090	-0.270203
C	-0.255822	0.129736	2.001583
C	0.315366	2.032022	-0.998477
C	-0.460003	4.007719	1.728231
C	-2.111892	0.052713	-0.963250
C	0.029448	-2.170940	1.525880
C	0.507168	-3.005123	0.357152
C	-1.988808	-0.347116	-2.252189
C	0.221783	-4.490377	0.576365
C	2.574669	1.158692	-0.261457
C	2.494238	3.128934	-1.238474
C	-2.394204	-1.713808	-2.286920
C	-2.739268	-2.032044	-1.018234
C	3.816419	1.689091	-0.413747
C	0.633480	-5.313582	-0.601843
C	1.532968	-6.286987	-0.575857
H	1.042604	1.710485	1.475217
H	-1.766741	2.423365	2.394981
H	-0.282912	2.535078	3.287156
H	-2.229651	2.167087	-0.875541
H	-2.406841	1.363976	0.667208
H	-0.943201	4.157751	0.762181
H	-0.859944	4.759120	2.407897
H	0.604136	4.216025	1.602371
H	-1.026474	-2.356066	1.735881
H	0.589655	-2.401293	2.436458
H	1.579460	-2.859527	0.202927
H	0.007205	-2.667672	-0.554789
H	-1.648282	0.260144	-3.073818
H	-0.851991	-4.624331	0.751544
H	0.728968	-4.848862	1.476366
H	2.234411	0.209273	0.112580
H	2.068773	3.998856	-1.713467
H	-2.434430	-2.363993	-3.144828
H	-3.119736	-2.931698	-0.563104
H	4.758796	1.246028	-0.134055
H	0.151827	-5.064659	-1.543732
H	1.793640	-6.842368	-1.466320
H	2.041868	-6.569717	0.337714

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	1.429974
O1	C11	1.325824
O2	C14	1.351674
O2	C22	1.345935
O3	C11	1.197939
O4	C12	1.206621
N5	C10	1.463271
N5	C8	1.453985
N5	C12	1.356240
N6	C12	1.416707
N6	C19	1.380347
N6	C20	1.366810
N7	C23	1.367612
N7	C20	1.294873
C8	C9	1.528687
C8	C11	1.528303
C8	H26	1.092645
C9	C13	1.520966
C9	H27	1.091976
C9	H28	1.090956
C10	C14	1.488633
C10	H30	1.089992
C10	H29	1.089553
C13	H33	1.091615
C13	H31	1.090524
C13	H32	1.089267
C14	C17	1.355130
C15	C16	1.513276
C15	H35	1.093639
C15	H34	1.092403
C16	C18	1.528227
C16	H37	1.093377
C16	H36	1.093066
C17	C21	1.425973
C17	H38	1.076939
C18	C24	1.495104
C18	H39	1.096185
C18	H40	1.093504
C19	C23	1.358845
C19	H41	1.075674
C20	H42	1.078612
C21	C22	1.352741
C21	H43	1.077202
C22	H44	1.077625
C23	H45	1.078242
C24	C25	1.325621
C24	H46	1.086788
C25	H48	1.083295
C25	H47	1.081352

Total SCF energy

	Value	Units
Total Energy	-1164.99837440	Eh
Nuclear Repulsion	2333.31858088	Eh
Electronic Energy	-3498.31695527	Eh
One Electron Energy	-6222.37293381	Eh
Two Electron Energy	2724.05597854	Eh
Potential Energy	-2325.07838969	Eh
Kinetic Energy	1160.08001529	Eh
Virial Ratio	2.00423967
Dispersion correction	-0.028011094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.83181	-0.04916	-0.88098
y	-13.15840	12.12657	-1.03183
z	6.08592	-5.50155	0.58436
μ [Debye]			3.75487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.9983744	Eh
Final Single Point Energy	-1165.02638549
Nuclear Repulsion	2333.31858088	Eh
Dispersion correction	-0.028011094	Eh

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