oxaziclomefone_CONF2_gas

Title:	oxaziclomefone_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379245
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_CONF2_gas
Cl	4.421361	-1.190267	2.588963
Cl	2.739717	-1.451066	-2.500884
O	-1.643206	2.164768	-1.887179
O	-0.749643	-0.037628	1.303086
N	-0.446280	1.865579	0.097464
C	0.851701	2.156234	0.725715
C	1.756176	0.939528	0.534373
C	0.653990	2.540731	2.194705
C	1.548755	3.326433	0.020071
C	-1.187755	2.785522	-0.706813
C	-1.121241	0.710580	0.426372
C	-2.263686	0.402767	-0.464781
C	-2.367358	1.056122	-1.642143
C	1.823322	0.346871	-0.722559
C	2.565615	0.459133	1.552110
C	-3.130170	-0.743704	-0.126725
C	3.421179	-0.603398	1.307942
C	2.679008	-0.716333	-0.937760
C	-3.209695	0.663078	-2.804172
C	3.493740	-1.210683	0.067926
C	-4.506580	-0.563539	-0.011580
C	-2.603858	-2.019013	0.074513
C	-5.343117	-1.630312	0.282170
C	-3.438864	-3.084237	0.369259
C	-4.809764	-2.895096	0.474089
H	-0.048188	3.372953	2.257866
H	0.259273	1.716353	2.783309
H	1.587618	2.878564	2.645826
H	1.038220	4.276336	0.190179
H	1.649893	3.166669	-1.053975
H	2.553654	3.428310	0.427083
H	-2.068145	3.163130	-0.167332
H	-0.575865	3.627350	-1.011623
H	1.192938	0.697405	-1.529386
H	2.528095	0.883599	2.544256
H	-2.608070	0.677335	-3.714597
H	-4.029099	1.368978	-2.951746
H	-3.629080	-0.330412	-2.678095
H	4.158681	-2.043174	-0.109574
H	-4.923900	0.427286	-0.144258
H	-1.538208	-2.179156	-0.005640
H	-6.409814	-1.469950	0.369014
H	-3.015582	-4.068717	0.519363
H	-5.457847	-3.729575	0.707708

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	1.727945
Cl2	C18	1.728258
O3	C10	1.409268
O3	C13	1.346675
O4	C11	1.211003
N5	C6	1.471032
N5	C10	1.429315
N5	C11	1.377598
C6	C7	1.528090
C6	C8	1.531293
C6	C9	1.534009
C7	C15	1.386275
C7	C14	1.391269
C8	H28	1.090551
C8	H26	1.090705
C8	H27	1.087132
C9	H31	1.088972
C9	H30	1.090563
C9	H29	1.091741
C10	H33	1.084432
C10	H32	1.099415
C11	C12	1.481244
C12	C13	1.350482
C12	C16	1.476304
C13	C19	1.488061
C14	C18	1.381634
C14	H34	1.082233
C15	C17	1.385850
C15	H35	1.079784
C16	C22	1.394243
C16	C21	1.392919
C17	C20	1.382642
C18	C20	1.385487
C19	H36	1.091343
C19	H37	1.091557
C19	H38	1.085726
C20	H39	1.080136
C21	C23	1.387115
C21	H40	1.083279
C22	H41	1.080593
C22	C24	1.385212
C23	C25	1.385993
C23	H42	1.082174
C24	C25	1.387851
C24	H43	1.082081
C25	H44	1.082102

Total SCF energy

	Value	Units
Total Energy	-1899.27548357	Eh
Nuclear Repulsion	2498.85468322	Eh
Electronic Energy	-4398.13016678	Eh
One Electron Energy	-7570.68460350	Eh
Two Electron Energy	3172.55443672	Eh
Potential Energy	-3792.98742749	Eh
Kinetic Energy	1893.71194393	Eh
Virial Ratio	2.00293790
Dispersion correction	-0.025477414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.08908	27.33349	-0.75559
y	18.24447	-16.67381	1.57066
z	-1.05442	0.45137	-0.60305
μ [Debye]			4.68792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1899.27548357	Eh
Final Single Point Energy	-1899.30096098
Nuclear Repulsion	2498.85468322	Eh
Dispersion correction	-0.025477414	Eh

Report data

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