oxaziclomefone_CONF4_water

Title:	oxaziclomefone_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379220
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_CONF4_water
Cl	2.402037	-1.358518	-3.263357
Cl	5.015260	-1.309088	1.425534
O	-2.365266	2.837607	-0.299323
O	-0.396657	-0.337413	1.033080
N	-0.337740	1.722006	0.077520
C	1.054682	1.978894	0.498964
C	1.937016	0.815472	0.049337
C	1.090097	2.218777	2.009387
C	1.615950	3.229495	-0.183617
C	-1.078793	2.565984	-0.819858
C	-0.971086	0.577994	0.452877
C	-2.423477	0.549482	0.193172
C	-3.064604	1.719303	-0.027817
C	2.944244	0.315241	0.863423
C	1.783268	0.298919	-1.234744
C	-3.156506	-0.722926	0.351285
C	2.617063	-0.713474	-1.671024
C	3.768498	-0.695252	0.393004
C	-4.527792	1.961883	0.033496
C	3.623821	-1.233999	-0.872488
C	-3.119969	-1.457763	1.537446
C	-3.916227	-1.211301	-0.711946
C	-3.817961	-2.651281	1.649650
C	-4.622012	-2.400898	-0.597034
C	-4.568193	-3.129202	0.582948
H	2.081249	2.535681	2.332241
H	0.399382	3.023136	2.259742
H	0.813392	1.338740	2.586518
H	2.660737	3.336028	0.105123
H	1.097114	4.134127	0.135848
H	1.581430	3.166599	-1.271638
H	-0.593547	3.523883	-0.957095
H	-1.203240	2.084517	-1.797250
H	3.093782	0.695255	1.863845
H	1.008826	0.676141	-1.890645
H	-4.728922	2.847146	0.639716
H	-5.064853	1.121598	0.462969
H	-4.929070	2.156722	-0.962779
H	4.266994	-2.028404	-1.223844
H	-2.560503	-1.088960	2.386107
H	-3.950658	-0.653340	-1.639788
H	-3.777953	-3.209475	2.576061
H	-5.207067	-2.761332	-1.433185
H	-5.109230	-4.062065	0.673165

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	1.731428
Cl2	C18	1.731279
O3	C13	1.346623
O3	C10	1.414125
O4	C11	1.226611
N5	C6	1.477310
N5	C11	1.360435
N5	C10	1.437618
C6	C7	1.527818
C6	C8	1.529763
C6	C9	1.531320
C7	C14	1.388335
C7	C15	1.392598
C8	H26	1.089516
C8	H27	1.089384
C8	H28	1.088169
C9	H31	1.090384
C9	H29	1.089174
C9	H30	1.090691
C10	H33	1.096628
C10	H32	1.082529
C11	C12	1.475703
C12	C13	1.352169
C12	C16	1.476941
C13	C19	1.484427
C14	C18	1.386285
C14	H34	1.080563
C15	H35	1.082711
C15	C17	1.382206
C16	C22	1.395043
C16	C21	1.395815
C17	C20	1.386423
C18	C20	1.382986
C19	H36	1.091626
C19	H37	1.085799
C19	H38	1.091581
C20	H39	1.080834
C21	H40	1.081316
C21	C23	1.387180
C22	H41	1.083234
C22	C24	1.387976
C23	C25	1.388924
C23	H42	1.082321
C24	C25	1.387689
C24	H43	1.082289
C25	H44	1.082171

Solvation input


CPCM Dielectric	-0.04020177Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1899.29009364	Eh
Nuclear Repulsion	2474.17869490	Eh
Electronic Energy	-4373.46878854	Eh
One Electron Energy	-7522.38250502	Eh
Two Electron Energy	3148.91371648	Eh
Potential Energy	-3792.94699103	Eh
Kinetic Energy	1893.65689739	Eh
Virial Ratio	2.00297477
Dispersion correction	-0.024919772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.50621	28.23073	-1.27548
y	18.98959	-16.16824	2.82135
z	7.72786	-8.53071	-0.80284
μ [Debye]			8.13035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1899.29009364	Eh
Final Single Point Energy	-1899.31501341
CPCM Dielectric	-0.04020177	Eh
Nuclear Repulsion	2474.1786949	Eh
Dispersion correction	-0.024919772	Eh

Report data

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