Cyfluthrin_beta_CONF89_water

Title:	Cyfluthrin_beta_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455681
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_beta_CONF89_water
Cl	-3.164322	5.621093	-0.125865
Cl	-5.445325	4.577799	1.297997
F	4.409755	-2.269874	-2.606437
O	0.349177	0.447326	1.334860
O	0.750502	2.196173	0.001401
O	2.249913	-3.414115	-1.602944
N	1.986924	-1.099411	3.753016
C	-2.098319	1.416089	-1.106360
C	-2.205549	2.621479	-0.218506
C	-1.489455	1.382549	0.284101
C	-1.222449	1.520692	-2.330849
C	-3.300282	0.527727	-1.318525
C	-3.469306	2.998304	0.426470
C	-0.033644	1.423998	0.493348
C	-3.950632	4.230969	0.516026
C	1.745976	0.321023	1.572625
C	2.461193	-0.366507	0.436133
C	1.858800	-0.473362	2.796873
C	1.992596	-1.593005	-0.024597
C	3.573951	0.224813	-0.139317
C	2.655191	-2.238439	-1.054213
C	4.238162	-0.415165	-1.176217
C	3.777312	-1.635571	-1.614676
C	1.696524	-4.394885	-0.811514
C	0.622287	-5.092980	-1.341466
C	2.219710	-4.722279	0.432135
C	0.067905	-6.139029	-0.617420
C	1.647008	-5.763263	1.149065
C	0.572930	-6.474863	0.631083
H	-1.553893	3.442247	-0.495770
H	-2.028235	0.772245	0.999712
H	-1.837836	1.789747	-3.190003
H	-0.443953	2.274126	-2.243099
H	-0.748740	0.563482	-2.553234
H	-2.982102	-0.447982	-1.687874
H	-3.876480	0.360099	-0.409862
H	-3.966163	0.963437	-2.064967
H	-4.063342	2.209670	0.872178
H	2.204039	1.294247	1.775164
H	1.114903	-2.048184	0.419281
H	3.931487	1.181443	0.217378
H	5.110293	0.029121	-1.637104
H	0.228725	-4.824343	-2.313503
H	3.064975	-4.183033	0.840739
H	-0.768240	-6.686407	-1.032063
H	2.052366	-6.021478	2.118423
H	0.135344	-7.287043	1.195739

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	C15	1.721265
Cl2	C15	1.722172
F3	C23	1.336381
O4	C16	1.422509
O4	C14	1.344836
O5	C14	1.205467
O6	C21	1.359253
O6	C24	1.376412
N7	C18	1.150027
C8	C9	1.500916
C8	C11	1.509127
C8	C12	1.509608
C8	C10	1.518296
C9	H30	1.084062
C9	C13	1.468017
C9	C10	1.516691
C10	H31	1.083907
C10	C14	1.471356
C11	H33	1.086931
C11	H32	1.090522
C11	H34	1.090920
C12	H35	1.090718
C12	H37	1.091062
C12	H36	1.088931
C13	C15	1.326333
C13	H38	1.083272
C16	C18	1.463749
C16	H39	1.094536
C16	C17	1.508591
C17	C20	1.385291
C17	C19	1.391457
C19	H40	1.083771
C19	C21	1.384098
C20	H41	1.081760
C20	C22	1.387771
C21	C23	1.391662
C22	C23	1.376234
C22	H42	1.081859
C24	C25	1.386424
C24	C26	1.388371
C25	H43	1.082549
C25	C27	1.387732
C26	H44	1.082689
C26	C28	1.387669
C27	H45	1.081984
C27	C29	1.388018
C28	H46	1.081964
C28	C29	1.388641
C29	H47	1.081644

Solvation input


CPCM Dielectric	-0.03787650Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.92546719	Eh
Nuclear Repulsion	2886.78860483	Eh
Electronic Energy	-5036.71407202	Eh
One Electron Energy	-8686.68546165	Eh
Two Electron Energy	3649.97138963	Eh
Potential Energy	-4293.37347871	Eh
Kinetic Energy	2143.44801152	Eh
Virial Ratio	2.00302198
Dispersion correction	-0.023722554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.62474	-4.38187	-0.75713
y	-27.25679	26.75781	-0.49899
z	-7.60448	6.92909	-0.67539
μ [Debye]			2.87390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92546719	Eh
Final Single Point Energy	-2149.94918974
CPCM Dielectric	-0.0378765	Eh
Nuclear Repulsion	2886.78860483	Eh
Dispersion correction	-0.023722554	Eh

Report data

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