cyflufenamid_CONF183_water

Title:	cyflufenamid_CONF183_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402202
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H17F5N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cyflufenamid_CONF183_water
F	1.833936	-0.215072	2.376300
F	0.378437	-1.360955	-2.348460
F	1.097915	0.598267	-2.855945
F	2.192008	-1.141421	-3.470149
F	4.487453	-0.413132	2.257960
O	-1.723822	-1.274529	0.876565
O	1.089583	2.292347	-0.099409
N	-0.370856	-1.392946	0.754377
N	-0.548686	0.730251	-0.222259
C	-2.029726	-2.205792	3.104297
C	-2.003736	-3.444365	3.947860
C	-0.745440	-2.667460	3.721194
C	-2.259285	-2.357705	1.632118
C	0.163793	-0.368531	0.219897
C	1.635422	-0.429357	0.047446
C	2.278213	-0.574446	-1.186721
C	2.412086	-0.374449	1.188126
C	-0.050165	1.988862	-0.394320
C	-1.002246	2.988530	-1.015955
C	3.662601	-0.645679	-1.244193
C	1.487475	-0.623551	-2.463138
C	-2.459970	2.634028	-0.956298
C	3.790921	-0.461261	1.125144
C	4.425418	-0.590148	-0.087546
C	-3.065800	1.942604	-2.002871
C	-3.219395	2.955956	0.166666
C	-4.403786	1.579004	-1.929740
C	-4.557371	2.596819	0.240016
C	-5.152650	1.905820	-0.807861
H	-2.494102	-1.331526	3.548468
H	-2.107114	-4.397720	3.443212
H	-2.469663	-3.406699	4.923528
H	0.006581	-3.098453	3.073233
H	-0.346468	-2.089653	4.544858
H	-3.326345	-2.343408	1.405233
H	-1.851194	-3.305000	1.266659
H	-1.542039	0.593859	-0.360618
H	-0.682292	3.094647	-2.057364
H	-0.812660	3.949186	-0.535294
H	4.174147	-0.753603	-2.189519
H	5.504335	-0.652322	-0.130969
H	-2.483333	1.684559	-2.879621
H	-2.759830	3.492020	0.988659
H	-4.860029	1.041101	-2.750492
H	-5.136629	2.856213	1.116689
H	-6.196019	1.624570	-0.749979

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C17	1.330945
F2	C21	1.336743
F3	C21	1.341228
F4	C21	1.333652
F5	C23	1.330694
O6	C13	1.425079
O6	N8	1.363624
O7	C18	1.215772
N8	C14	1.273163
N9	C18	1.364635
N9	C14	1.382190
N9	H37	1.012174
C10	C12	1.497695
C10	C13	1.497694
C10	C11	1.498779
C10	H30	1.085023
C11	C12	1.496084
C11	H31	1.083625
C11	H32	1.081866
C12	H33	1.082194
C12	H34	1.082341
C13	H36	1.094288
C13	H35	1.091008
C14	C15	1.482947
C15	C17	1.381077
C15	C16	1.399071
C16	C20	1.387410
C16	C21	1.502304
C17	C23	1.383000
C18	C19	1.514009
C19	C22	1.501396
C19	H39	1.090797
C19	H38	1.094607
C20	H40	1.080263
C20	C24	1.386653
C22	C25	1.392987
C22	C26	1.393346
C23	C24	1.374706
C24	H41	1.081579
C25	C27	1.388438
C25	H42	1.083765
C26	H43	1.083622
C26	C28	1.387278
C27	C29	1.387883
C27	H44	1.082188
C28	H45	1.082303
C28	C29	1.389202
C29	H46	1.082160

Solvation input


CPCM Dielectric	-0.03431000Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.65840469	Eh
Nuclear Repulsion	2938.12826293	Eh
Electronic Energy	-4469.78666763	Eh
One Electron Energy	-7946.61096028	Eh
Two Electron Energy	3476.82429266	Eh
Potential Energy	-3057.44288429	Eh
Kinetic Energy	1525.78447960	Eh
Virial Ratio	2.00384977
Dispersion correction	-0.023868120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.12283	33.82781	-1.29502
y	-0.55307	0.24640	-0.30668
z	15.75401	-16.26376	-0.50975
μ [Debye]			3.62236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65840469	Eh
Final Single Point Energy	-1531.68227281
CPCM Dielectric	-0.03431	Eh
Nuclear Repulsion	2938.12826293	Eh
Dispersion correction	-0.023868120	Eh

Report data

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