oxaziclomefone_CONF11_gas

Title:	oxaziclomefone_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379250
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H19Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
oxaziclomefone_CONF11_gas
Cl	5.173514	2.547573	1.583214
Cl	3.653730	-0.550117	-2.525725
O	-0.933227	1.145675	-1.307934
O	-1.941174	-1.413358	1.605003
N	-0.478416	0.126381	0.742230
C	0.637810	-0.078184	1.681515
C	1.917391	0.339944	0.953155
C	0.842091	-1.556342	2.051266
C	0.383702	0.723573	2.959207
C	-0.582834	1.371096	0.036181
C	-1.661307	-0.584264	0.767783
C	-2.537175	-0.306106	-0.398319
C	-2.059454	0.424159	-1.431162
C	2.174310	-0.195622	-0.308128
C	2.852282	1.187647	1.529263
C	-3.853274	-0.971903	-0.466508
C	4.025170	1.487333	0.849500
C	3.348526	0.118948	-0.964090
C	-2.642948	0.520897	-2.797593
C	4.293658	0.964163	-0.400560
C	-3.983333	-2.355700	-0.357098
C	-5.003385	-0.210562	-0.664192
C	-5.227203	-2.956235	-0.462158
C	-6.248948	-0.810883	-0.772671
C	-6.363975	-2.188122	-0.672137
H	0.071072	-1.925474	2.718850
H	0.865359	-2.194143	1.168246
H	1.807658	-1.650759	2.549056
H	-0.561226	0.403074	3.395488
H	0.324160	1.797577	2.771710
H	1.160396	0.553466	3.705426
H	-1.350905	2.020853	0.480727
H	0.367639	1.897622	0.036570
H	1.453709	-0.848653	-0.781437
H	2.686445	1.623994	2.503425
H	-1.855145	0.384058	-3.540297
H	-3.076968	1.507328	-2.971510
H	-3.412604	-0.227185	-2.961145
H	5.207628	1.206091	-0.923254
H	-3.106898	-2.967422	-0.197585
H	-4.919309	0.867712	-0.725069
H	-5.309700	-4.032136	-0.380109
H	-7.129000	-0.200424	-0.927237
H	-7.333616	-2.661572	-0.752973

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.726598
Cl2	C18	1.726123
O3	C13	1.343189
O3	C10	1.407208
O4	C11	1.211057
N5	C6	1.473114
N5	C10	1.434825
N5	C11	1.380181
C6	C7	1.530577
C6	C8	1.537335
C6	C9	1.529667
C7	C15	1.387271
C7	C14	1.394157
C8	H27	1.089521
C8	H28	1.090426
C8	H26	1.084618
C9	H29	1.089013
C9	H31	1.090428
C9	H30	1.091872
C10	H32	1.099881
C10	H33	1.086567
C11	C12	1.484692
C12	C16	1.476500
C12	C13	1.352135
C13	C19	1.488945
C14	C18	1.381312
C14	H34	1.081544
C15	C17	1.388364
C15	H35	1.080228
C16	C21	1.394195
C16	C22	1.393368
C17	C20	1.381464
C18	C20	1.387526
C19	H38	1.085701
C19	H37	1.091635
C19	H36	1.091315
C20	H39	1.080314
C21	H40	1.080642
C21	C23	1.385241
C22	H41	1.083259
C22	C24	1.386932
C23	C25	1.387926
C23	H42	1.082174
C24	C25	1.385686
C24	H43	1.082147
C25	H44	1.082078

Total SCF energy

	Value	Units
Total Energy	-1899.27492252	Eh
Nuclear Repulsion	2446.73267777	Eh
Electronic Energy	-4346.00760029	Eh
One Electron Energy	-7465.86150117	Eh
Two Electron Energy	3119.85390088	Eh
Potential Energy	-3792.97032400	Eh
Kinetic Energy	1893.69540148	Eh
Virial Ratio	2.00294637
Dispersion correction	-0.025086698	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.49266	34.33132	-0.16134
y	-6.97042	7.68874	0.71833
z	6.10042	-6.38322	-0.28280
μ [Debye]			2.00463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1899.27492252	Eh
Final Single Point Energy	-1899.30000922
Nuclear Repulsion	2446.73267777	Eh
Dispersion correction	-0.025086698	Eh

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