oxaziclomefone_CONF12_gas

Title:	oxaziclomefone_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379249
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_CONF12_gas
Cl	5.234663	2.594834	1.292196
Cl	3.565037	-0.953679	-2.365970
O	-0.847530	0.974329	-1.451046
O	-2.018239	-1.109197	1.764352
N	-0.509419	0.292093	0.755949
C	0.587415	0.209797	1.734774
C	1.887261	0.458856	0.965692
C	0.733457	-1.187256	2.357356
C	0.347189	1.226449	2.852744
C	-0.564340	1.408366	-0.142482
C	-1.695270	-0.408886	0.830773
C	-2.514688	-0.303270	-0.403525
C	-1.977304	0.249941	-1.513880
C	2.120036	-0.256580	-0.207921
C	2.857954	1.338372	1.422688
C	-3.837814	-0.958296	-0.431705
C	4.039044	1.494104	0.709834
C	3.299884	-0.077227	-0.903132
C	-2.493348	0.131347	-2.905066
C	4.279951	0.797688	-0.458383
C	-3.995136	-2.311091	-0.133429
C	-4.965541	-0.220084	-0.784491
C	-5.243429	-2.907230	-0.206858
C	-6.215558	-0.816195	-0.860421
C	-6.357520	-2.164061	-0.571783
H	-0.063744	-1.413498	3.057338
H	0.755147	-1.968720	1.598807
H	1.683927	-1.220845	2.890577
H	-0.620262	1.026991	3.311695
H	0.342668	2.254897	2.486085
H	1.100712	1.151349	3.637176
H	-1.348198	2.120534	0.153143
H	0.389702	1.927629	-0.175305
H	1.372969	-0.939688	-0.588138
H	2.713148	1.912642	2.326100
H	-3.269090	-0.624094	-2.983819
H	-1.674587	-0.133483	-3.576281
H	-2.898627	1.081887	-3.256607
H	5.199195	0.932408	-1.009612
H	-3.135856	-2.902393	0.149160
H	-4.860655	0.837323	-0.995078
H	-5.347449	-3.959603	0.022878
H	-7.078152	-0.224698	-1.138069
H	-7.330796	-2.633690	-0.626983

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	1.726342
Cl2	C18	1.725795
O3	C10	1.407453
O3	C13	1.343531
O4	C11	1.210915
N5	C10	1.433967
N5	C6	1.472384
N5	C11	1.379570
C6	C7	1.530724
C6	C8	1.536455
C6	C9	1.530081
C7	C15	1.387313
C7	C14	1.394059
C8	H27	1.089290
C8	H28	1.090342
C8	H26	1.084753
C9	H31	1.090308
C9	H30	1.091863
C9	H29	1.089211
C10	H33	1.086696
C10	H32	1.099550
C11	C12	1.485292
C12	C13	1.351929
C12	C16	1.476657
C13	C19	1.488544
C14	C18	1.381133
C14	H34	1.081347
C15	H35	1.080235
C15	C17	1.388304
C16	C21	1.394193
C16	C22	1.393263
C17	C20	1.381218
C18	C20	1.387015
C19	H38	1.091494
C19	H37	1.091345
C19	H36	1.085665
C20	H39	1.080283
C21	C23	1.385283
C21	H40	1.080674
C22	H41	1.083262
C22	C24	1.386959
C23	H42	1.082168
C23	C25	1.388045
C24	C25	1.385716
C24	H43	1.082139
C25	H44	1.082065

Total SCF energy

	Value	Units
Total Energy	-1899.27468333	Eh
Nuclear Repulsion	2451.10033148	Eh
Electronic Energy	-4350.37501481	Eh
One Electron Energy	-7474.60500402	Eh
Two Electron Energy	3124.22998922	Eh
Potential Energy	-3792.97781368	Eh
Kinetic Energy	1893.70313035	Eh
Virial Ratio	2.00294215
Dispersion correction	-0.025211359	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.35815	34.23001	-0.12814
y	-5.03774	5.72614	0.68840
z	6.44349	-6.82347	-0.37999
μ [Debye]			2.02501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1899.27468333	Eh
Final Single Point Energy	-1899.29989469
Nuclear Repulsion	2451.10033148	Eh
Dispersion correction	-0.025211359	Eh

Report data

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