pefurazoate_CONF1149_gas

Title:	pefurazoate_CONF1149_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435629
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_CONF1149_gas
O	1.129448	-1.515446	1.055790
O	-2.228172	-0.255669	-1.461945
O	0.589224	-0.958429	-1.041770
O	-0.382632	3.739962	-0.952504
N	-0.136230	1.613860	-0.177652
N	1.646357	2.762620	-1.197264
N	3.613487	3.629903	-1.690055
C	0.723935	0.772094	0.638474
C	0.431328	0.906085	2.138209
C	-1.577382	1.519121	0.048486
C	0.761294	-0.662795	0.107325
C	0.299530	2.763390	-0.770905
C	0.523575	2.348681	2.615182
C	-2.113508	0.157565	-0.187286
C	1.358673	-2.881582	0.691865
C	0.091688	-3.713105	0.717455
C	-2.557651	-0.811728	0.651870
C	-0.593430	-3.724273	2.075212
C	2.370508	1.762021	-1.814671
C	2.450902	3.869057	-1.174238
C	-2.961477	-1.902679	-0.172705
C	-2.727382	-1.501500	-1.443666
C	3.571927	2.325233	-2.104253
C	-1.787267	-4.619945	2.184814
C	-2.303776	-5.380302	1.227355
H	1.751127	1.126263	0.504709
H	-0.542752	0.480272	2.387804
H	1.162683	0.305512	2.677648
H	-2.062994	2.232942	-0.614939
H	-1.836026	1.826192	1.065583
H	-0.234615	2.992663	2.168853
H	0.396818	2.401554	3.695957
H	1.497989	2.781016	2.380872
H	2.071234	-3.246110	1.433280
H	1.831269	-2.933577	-0.290266
H	0.380775	-4.732039	0.441912
H	-0.595635	-3.363164	-0.055516
H	-2.604625	-0.754817	1.727544
H	-0.899738	-2.708002	2.343289
H	0.125324	-4.017130	2.850113
H	1.952392	0.793348	-2.027075
H	2.118113	4.804930	-0.753871
H	-3.359780	-2.851444	0.146050
H	-2.869752	-1.977226	-2.399622
H	4.409991	1.864891	-2.602580
H	-2.261740	-4.631012	3.161738
H	-3.171487	-5.998453	1.412920
H	-1.888888	-5.425867	0.228642

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	1.432241
O1	C11	1.327455
O2	C22	1.342252
O2	C14	1.344866
O3	C11	1.198927
O4	C12	1.204996
N5	C10	1.461859
N5	C12	1.365011
N5	C8	1.454137
N6	C20	1.368220
N6	C19	1.380864
N6	C12	1.412702
N7	C20	1.294166
N7	C23	1.369471
C8	H26	1.094738
C8	C9	1.533877
C8	C11	1.530497
C9	H28	1.089294
C9	C13	1.522201
C9	H27	1.091992
C10	H30	1.093470
C10	H29	1.088803
C10	C14	1.482179
C13	H33	1.091466
C13	H32	1.089467
C13	H31	1.090309
C14	C17	1.356825
C15	H34	1.091018
C15	H35	1.091161
C15	C16	1.515697
C16	H37	1.091950
C16	C18	1.520860
C16	H36	1.094405
C17	H38	1.078202
C17	C21	1.425894
C18	H40	1.096742
C18	C24	1.496492
C18	H39	1.094759
C19	C23	1.358114
C19	H41	1.076227
C20	H42	1.078571
C21	C22	1.353177
C21	H43	1.077221
C22	H44	1.077235
C23	H45	1.078237
C24	C25	1.327272
C24	H46	1.086107
C25	H47	1.081419
C25	H48	1.082421

Total SCF energy

	Value	Units
Total Energy	-1164.99766973	Eh
Nuclear Repulsion	2358.45296011	Eh
Electronic Energy	-3523.45062984	Eh
One Electron Energy	-6272.98856831	Eh
Two Electron Energy	2749.53793848	Eh
Potential Energy	-2325.07375464	Eh
Kinetic Energy	1160.07608491	Eh
Virial Ratio	2.00424247
Dispersion correction	-0.029534714	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.59982	4.02486	-0.57496
y	-19.77802	17.70638	-2.07164
z	18.35639	-16.65890	1.69749
μ [Debye]			6.96274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99766973	Eh
Final Single Point Energy	-1165.02720445
Nuclear Repulsion	2358.45296011	Eh
Dispersion correction	-0.029534714	Eh

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