oxaziclomefone_CONF5_water

Title:	oxaziclomefone_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379219
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_CONF5_water
Cl	2.532217	-1.492870	-3.093357
Cl	4.950307	-1.189467	1.688870
O	-2.346349	2.726661	-0.768062
O	-0.478516	-0.224526	1.131999
N	-0.359610	1.732496	-0.023387
C	1.017470	2.025766	0.427781
C	1.922659	0.844303	0.082516
C	1.003279	2.367581	1.919166
C	1.591270	3.238949	-0.311000
C	-1.008150	2.423162	-1.106954
C	-1.007699	0.615492	0.411486
C	-2.426834	0.525041	0.021641
C	-3.055444	1.636317	-0.422271
C	2.895448	0.390258	0.962943
C	1.823193	0.259367	-1.177631
C	-3.169568	-0.725466	0.283785
C	2.677914	-0.768979	-1.527351
C	3.742423	-0.637698	0.578375
C	-4.520240	1.835512	-0.556023
C	3.652310	-1.241689	-0.662242
C	-3.764438	-1.403447	-0.779570
C	-3.321351	-1.239199	1.572183
C	-4.499248	-2.561489	-0.564794
C	-4.053805	-2.397703	1.787427
C	-4.644180	-3.063353	0.720707
H	0.315742	3.195221	2.089752
H	0.697678	1.534436	2.548015
H	1.987110	2.697680	2.251034
H	1.634550	3.097848	-1.391365
H	2.611211	3.397168	0.037083
H	1.027402	4.147550	-0.095066
H	-0.523963	3.366698	-1.323026
H	-1.019484	1.810389	-2.016995
H	3.002390	0.823136	1.947195
H	1.080042	0.598144	-1.888271
H	-4.812618	1.844184	-1.607877
H	-4.802996	2.802078	-0.135495
H	-5.085710	1.059514	-0.048739
H	4.313931	-2.047965	-0.945647
H	-3.649358	-1.018244	-1.785347
H	-2.887473	-0.720047	2.416525
H	-4.956109	-3.070947	-1.403264
H	-4.168591	-2.779731	2.793543
H	-5.215766	-3.966250	0.891840

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	1.731364
Cl2	C18	1.731078
O3	C10	1.413413
O3	C13	1.345822
O4	C11	1.226704
N5	C6	1.478482
N5	C11	1.362656
N5	C10	1.439354
C6	C7	1.527884
C6	C8	1.530120
C6	C9	1.531945
C7	C14	1.388390
C7	C15	1.392844
C8	H28	1.089507
C8	H26	1.089401
C8	H27	1.087646
C9	H30	1.089254
C9	H29	1.090400
C9	H31	1.090931
C10	H33	1.097175
C10	H32	1.082305
C11	C12	1.474485
C12	C13	1.351718
C12	C16	1.477884
C13	C19	1.484317
C14	C18	1.386345
C14	H34	1.080542
C15	H35	1.082614
C15	C17	1.382153
C16	C21	1.394365
C16	C22	1.395324
C17	C20	1.386115
C18	C20	1.382771
C19	H37	1.091350
C19	H38	1.085940
C19	H36	1.091768
C20	H39	1.080806
C21	H40	1.083149
C21	C23	1.388213
C22	C24	1.387426
C22	H41	1.081981
C23	C25	1.387583
C23	H42	1.082267
C24	C25	1.389073
C24	H43	1.082308
C25	H44	1.082229

Solvation input


CPCM Dielectric	-0.04064280Eh
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	-1899.29070853	Eh
Nuclear Repulsion	2473.41590372	Eh
Electronic Energy	-4372.70661224	Eh
One Electron Energy	-7520.77938362	Eh
Two Electron Energy	3148.07277138	Eh
Potential Energy	-3792.94167614	Eh
Kinetic Energy	1893.65096762	Eh
Virial Ratio	2.00297824
Dispersion correction	-0.024916696	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.77955	28.59524	-1.18432
y	18.91286	-16.28914	2.62373
z	4.96748	-6.15820	-1.19073
μ [Debye]			7.91817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1899.29070853	Eh
Final Single Point Energy	-1899.31562522
CPCM Dielectric	-0.0406428	Eh
Nuclear Repulsion	2473.41590372	Eh
Dispersion correction	-0.024916696	Eh

Report data

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