oxaziclomefone_CONF9_water

Title:	oxaziclomefone_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379216
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_CONF9_water
Cl	4.237024	-1.192824	2.792535
Cl	2.906152	-1.555170	-2.395405
O	-1.691324	2.215737	-1.971430
O	-0.727953	-0.075311	1.129413
N	-0.422212	1.852801	-0.038290
C	0.867247	2.166641	0.607552
C	1.767466	0.938023	0.503350
C	0.630498	2.635010	2.043599
C	1.589767	3.290927	-0.143426
C	-1.165701	2.815109	-0.804028
C	-1.106700	0.719821	0.275796
C	-2.287338	0.443011	-0.565125
C	-2.450506	1.132810	-1.716057
C	1.904468	0.308214	-0.731152
C	2.501326	0.475177	1.586540
C	-3.096723	-0.738712	-0.200177
C	3.343428	-0.614335	1.426590
C	2.751890	-0.776207	-0.856462
C	-3.398719	0.828239	-2.817225
C	3.486010	-1.263709	0.214099
C	-3.165202	-1.856988	-1.029250
C	-3.791235	-0.760798	1.009579
C	-3.926697	-2.961592	-0.670982
C	-4.545621	-1.866561	1.372897
C	-4.617687	-2.970492	0.532435
H	0.203355	1.859700	2.677076
H	1.556848	2.979781	2.503027
H	-0.057090	3.481371	2.032199
H	1.093217	4.253242	-0.014949
H	1.685935	3.083807	-1.209793
H	2.593275	3.392108	0.268048
H	-2.003529	3.219605	-0.223863
H	-0.536629	3.634223	-1.130220
H	1.341617	0.656323	-1.587959
H	2.416411	0.941165	2.557640
H	-3.902209	1.737104	-3.147687
H	-4.149754	0.103815	-2.516867
H	-2.863620	0.419785	-3.677381
H	4.142458	-2.115517	0.106149
H	-2.612945	-1.867719	-1.960899
H	-3.750559	0.098959	1.667144
H	-3.971169	-3.818790	-1.330194
H	-5.080460	-1.865481	2.313783
H	-5.207870	-3.832270	0.815684

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	1.731753
Cl2	C18	1.731741
O3	C13	1.346961
O3	C10	1.413631
O4	C11	1.226518
N5	C6	1.475911
N5	C10	1.437069
N5	C11	1.360448
C6	C8	1.528938
C6	C9	1.532978
C6	C7	1.526681
C7	C15	1.387832
C7	C14	1.392632
C8	H27	1.089984
C8	H28	1.090520
C8	H26	1.088508
C9	H31	1.089301
C9	H30	1.090544
C9	H29	1.090467
C10	H33	1.083088
C10	H32	1.096432
C11	C12	1.475696
C12	C13	1.351699
C12	C16	1.478093
C13	C19	1.484736
C14	C18	1.381954
C14	H34	1.082635
C15	H35	1.080459
C15	C17	1.386274
C16	C21	1.393769
C16	C22	1.395114
C17	C20	1.382805
C18	C20	1.386611
C19	H38	1.092261
C19	H36	1.090295
C19	H37	1.085845
C20	H39	1.080812
C21	H40	1.083085
C21	C23	1.388661
C22	H41	1.083157
C22	C24	1.387015
C23	C25	1.387717
C23	H42	1.082278
C24	C25	1.389328
C24	H43	1.082276
C25	H44	1.082223

Solvation input


CPCM Dielectric	-0.04190671Eh
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	-1899.29030815	Eh
Nuclear Repulsion	2493.36596471	Eh
Electronic Energy	-4392.65627286	Eh
One Electron Energy	-7560.99884306	Eh
Two Electron Energy	3168.34257020	Eh
Potential Energy	-3792.94807185	Eh
Kinetic Energy	1893.65776370	Eh
Virial Ratio	2.00297443
Dispersion correction	-0.025169795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.05923	26.95703	-1.10220
y	18.97472	-16.16785	2.80687
z	-2.23581	1.03233	-1.20348
μ [Debye]			8.25271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1899.29030815	Eh
Final Single Point Energy	-1899.31547795
CPCM Dielectric	-0.04190671	Eh
Nuclear Repulsion	2493.36596471	Eh
Dispersion correction	-0.025169795	Eh

Report data

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