oxaziclomefone_CONF7_water

Title:	oxaziclomefone_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379218
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_CONF7_water
Cl	4.227115	-1.174440	2.819278
Cl	2.905295	-1.536036	-2.371219
O	-1.611824	2.136660	-2.027012
O	-0.777169	-0.051833	1.176089
N	-0.446869	1.856337	-0.015891
C	0.841452	2.169378	0.632508
C	1.740752	0.939396	0.532432
C	0.603359	2.642676	2.066512
C	1.567797	3.291448	-0.117555
C	-1.155909	2.781957	-0.854205
C	-1.132356	0.724126	0.294710
C	-2.279479	0.420378	-0.583189
C	-2.383192	1.062831	-1.768659
C	1.881063	0.310707	-0.702391
C	2.474891	0.478505	1.616208
C	-3.109511	-0.743526	-0.207832
C	3.328182	-0.601926	1.454242
C	2.740458	-0.763828	-0.829962
C	-3.272461	0.710452	-2.904394
C	3.480802	-1.244373	0.239442
C	-3.156018	-1.890940	-0.997592
C	-3.848980	-0.717596	0.974822
C	-3.941495	-2.975314	-0.630429
C	-4.628144	-1.802701	1.346821
C	-4.679368	-2.935000	0.543516
H	0.173587	1.871289	2.702211
H	1.530420	2.986524	2.525115
H	-0.081472	3.491038	2.049922
H	1.678583	3.078633	-1.181117
H	2.565406	3.398893	0.305827
H	1.064937	4.251962	-0.000438
H	-2.028289	3.193593	-0.333018
H	-0.520249	3.598517	-1.173183
H	1.314824	0.654931	-1.558663
H	2.385167	0.942338	2.587773
H	-4.050359	0.013430	-2.607677
H	-2.696460	0.247686	-3.708606
H	-3.741493	1.605734	-3.312238
H	4.148800	-2.086563	0.129051
H	-2.567411	-1.941232	-1.904910
H	-3.825199	0.164316	1.603122
H	-3.968784	-3.855179	-1.259900
H	-5.198505	-1.763257	2.265421
H	-5.289612	-3.780370	0.832700

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	1.731813
Cl2	C18	1.731748
O3	C10	1.414123
O3	C13	1.347169
O4	C11	1.226825
N5	C6	1.475868
N5	C10	1.436064
N5	C11	1.359510
C6	C8	1.528747
C6	C9	1.532714
C6	C7	1.526961
C7	C15	1.387786
C7	C14	1.392740
C8	H27	1.089950
C8	H28	1.090407
C8	H26	1.088051
C9	H30	1.089046
C9	H29	1.090288
C9	H31	1.090492
C10	H33	1.082858
C10	H32	1.096416
C11	C12	1.476096
C12	C13	1.352347
C12	C16	1.478012
C13	C19	1.484879
C14	C18	1.381832
C14	H34	1.082737
C15	H35	1.080338
C15	C17	1.386243
C16	C21	1.393715
C16	C22	1.395047
C17	C20	1.382668
C18	C20	1.386599
C19	H36	1.085820
C19	H37	1.092102
C19	H38	1.089889
C20	H39	1.080598
C21	H40	1.082688
C21	C23	1.388398
C22	C24	1.386698
C22	H41	1.083095
C23	C25	1.387166
C23	H42	1.082193
C24	C25	1.389253
C24	H43	1.081986
C25	H44	1.081978

Solvation input


CPCM Dielectric	-0.04194313Eh
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	-1899.29039818	Eh
Nuclear Repulsion	2494.75787034	Eh
Electronic Energy	-4394.04826852	Eh
One Electron Energy	-7563.73934604	Eh
Two Electron Energy	3169.69107752	Eh
Potential Energy	-3792.95576819	Eh
Kinetic Energy	1893.66537001	Eh
Virial Ratio	2.00297044
Dispersion correction	-0.025223936	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.93206	26.88778	-1.04429
y	18.68659	-15.92654	2.76005
z	-2.57724	1.27814	-1.29910
μ [Debye]			8.19551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1899.29039818	Eh
Final Single Point Energy	-1899.31562212
CPCM Dielectric	-0.04194313	Eh
Nuclear Repulsion	2494.75787034	Eh
Dispersion correction	-0.025223936	Eh

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