oxaziclomefone_CONF16_gas

Title:	oxaziclomefone_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379248
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_CONF16_gas
Cl	5.179212	2.630946	1.316066
Cl	3.761985	-1.260549	-2.092239
O	-0.801438	0.903655	-1.629569
O	-2.153561	-0.882362	1.693321
N	-0.515377	0.307328	0.613070
C	0.513605	0.267453	1.666163
C	1.863715	0.450318	0.970045
C	0.588298	-1.096393	2.370646
C	0.222930	1.350434	2.706731
C	-0.488467	1.378137	-0.344025
C	-1.752955	-0.296961	0.712801
C	-2.536820	-0.243469	-0.548129
C	-1.977930	0.253791	-1.671357
C	2.171207	-0.365495	-0.117800
C	2.803032	1.371635	1.408777
C	-3.853643	-0.915290	-0.533191
C	4.028139	1.469591	0.763135
C	3.397371	-0.248629	-0.742491
C	-2.529331	0.177874	-3.051949
C	4.346670	0.668734	-0.316176
C	-4.069447	-2.092734	-1.243034
C	-4.903309	-0.383701	0.210630
C	-5.311326	-2.710473	-1.234209
C	-6.143373	-1.000759	0.225602
C	-6.353068	-2.163865	-0.501377
H	-0.255762	-1.266111	3.030405
H	0.632645	-1.917205	1.655584
H	1.504143	-1.124877	2.961840
H	-0.770708	1.185637	3.120856
H	0.250536	2.355264	2.280209
H	0.930391	1.315679	3.535745
H	-1.215959	2.162881	-0.088023
H	0.501492	1.822488	-0.399220
H	1.447040	-1.079590	-0.485537
H	2.598375	2.024528	2.244561
H	-2.520002	1.163269	-3.518554
H	-3.544865	-0.205422	-3.058398
H	-1.913737	-0.476893	-3.671947
H	5.301109	0.756216	-0.814596
H	-3.252418	-2.534092	-1.800463
H	-4.747117	0.524122	0.778572
H	-5.461120	-3.624637	-1.793548
H	-6.949145	-0.573300	0.807748
H	-7.321781	-2.645814	-0.490426

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	1.726108
Cl2	C18	1.725904
O3	C13	1.344694
O3	C10	1.405599
O4	C11	1.210206
N5	C6	1.472888
N5	C10	1.436449
N5	C11	1.380837
C6	C8	1.536864
C6	C7	1.529973
C6	C9	1.529746
C7	C14	1.394098
C7	C15	1.386949
C8	H27	1.089501
C8	H28	1.090456
C8	H26	1.084677
C9	H31	1.090400
C9	H30	1.091955
C9	H29	1.089024
C10	H33	1.086514
C10	H32	1.100275
C11	C12	1.485682
C12	C13	1.349543
C12	C16	1.478374
C13	C19	1.488570
C14	C18	1.381077
C14	H34	1.081471
C15	H35	1.080134
C15	C17	1.388285
C16	C22	1.391997
C16	C21	1.391698
C17	C20	1.381212
C18	C20	1.387252
C19	H36	1.090326
C19	H37	1.085480
C19	H38	1.091821
C20	H39	1.080291
C21	H40	1.083079
C21	C23	1.387063
C22	H41	1.082172
C22	C24	1.385187
C23	H42	1.082125
C23	C25	1.386019
C24	C25	1.387547
C24	H43	1.082074
C25	H44	1.082035

Total SCF energy

	Value	Units
Total Energy	-1899.27348862	Eh
Nuclear Repulsion	2446.80949792	Eh
Electronic Energy	-4346.08298654	Eh
One Electron Energy	-7466.03928234	Eh
Two Electron Energy	3119.95629580	Eh
Potential Energy	-3792.98276389	Eh
Kinetic Energy	1893.70927528	Eh
Virial Ratio	2.00293826
Dispersion correction	-0.025027912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.20011	35.03516	-0.16495
y	-3.90241	4.57381	0.67140
z	5.26913	-5.69232	-0.42319
μ [Debye]			2.06039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1899.27348862	Eh
Final Single Point Energy	-1899.29851653
Nuclear Repulsion	2446.80949792	Eh
Dispersion correction	-0.025027912	Eh

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