Cyfluthrin_beta_CONF365_water

Title:	Cyfluthrin_beta_CONF365_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455645
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_CONF365_water
Cl	-4.221100	1.758518	-1.817573
Cl	-5.447944	3.877586	-0.293042
F	4.638074	-2.895132	1.718387
O	0.664332	1.395520	-0.572332
O	1.589013	2.577329	1.076915
O	2.631940	-3.581197	0.160971
N	3.332958	3.252158	-1.660662
C	-1.553170	1.027616	1.621335
C	-2.008358	1.804266	0.416429
C	-0.744058	2.216448	1.139682
C	-1.050531	-0.377831	1.397309
C	-2.254634	1.200300	2.945989
C	-3.160344	2.714160	0.471287
C	0.608344	2.089077	0.570566
C	-4.135162	2.770068	-0.426834
C	1.942729	1.102194	-1.127777
C	2.707704	0.068243	-0.336503
C	2.715447	2.323717	-1.377945
C	2.288913	-1.254868	-0.460208
C	3.781576	0.385708	0.481310
C	2.932764	-2.259399	0.242711
C	4.441477	-0.618747	1.175437
C	4.009426	-1.918702	1.055986
C	1.382111	-3.969550	-0.274926
C	1.314412	-4.828485	-1.358757
C	0.236491	-3.558851	0.391713
C	0.072991	-5.286126	-1.781191
C	-0.997862	-4.010027	-0.051191
C	-1.084411	-4.873999	-1.135827
H	-1.865431	1.290876	-0.526653
H	-0.820949	3.091159	1.775937
H	-1.859820	-1.085862	1.583933
H	-0.697513	-0.552609	0.383366
H	-0.239364	-0.614458	2.088365
H	-3.159580	0.591422	2.979096
H	-1.604080	0.870420	3.757492
H	-2.534833	2.232441	3.151055
H	-3.223820	3.401725	1.306447
H	1.709368	0.692218	-2.113025
H	1.465775	-1.498525	-1.120994
H	4.129677	1.404213	0.582956
H	5.284375	-0.389021	1.813517
H	2.220241	-5.140862	-1.862398
H	0.304574	-2.897568	1.246439
H	0.014297	-5.962050	-2.624015
H	-1.894961	-3.688451	0.461432
H	-2.049618	-5.226862	-1.473367

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	1.721852
Cl2	C15	1.722757
F3	C23	1.336933
O4	C16	1.424380
O4	C14	1.338048
O5	C14	1.206852
O6	C21	1.358060
O6	C24	1.379455
N7	C18	1.150327
C8	C12	1.508834
C8	C10	1.516566
C8	C9	1.504054
C8	C11	1.509343
C9	C13	1.469009
C9	H30	1.083236
C9	C10	1.513751
C10	H31	1.084367
C10	C14	1.472789
C11	H34	1.091578
C11	H32	1.091368
C11	H33	1.087773
C12	H37	1.088981
C12	H36	1.091136
C12	H35	1.091218
C13	H38	1.083636
C13	C15	1.326656
C16	C17	1.510085
C16	C18	1.466900
C16	H39	1.092360
C17	C20	1.386652
C17	C19	1.393310
C19	H40	1.083311
C19	C21	1.384818
C20	C22	1.387880
C20	H41	1.081138
C21	C23	1.391651
C22	H42	1.081849
C22	C23	1.375071
C24	C25	1.384573
C24	C26	1.387633
C25	C27	1.388889
C25	H43	1.082479
C26	H44	1.082814
C26	C28	1.386849
C27	H45	1.081975
C27	C29	1.387776
C28	H46	1.082118
C28	C29	1.389379
C29	H47	1.081698

Solvation input


CPCM Dielectric	-0.04253776Eh
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	-2149.92231144	Eh
Nuclear Repulsion	2979.09478400	Eh
Electronic Energy	-5129.01709544	Eh
One Electron Energy	-8870.50638339	Eh
Two Electron Energy	3741.48928795	Eh
Potential Energy	-4293.37194363	Eh
Kinetic Energy	2143.44963219	Eh
Virial Ratio	2.00301975
Dispersion correction	-0.026768593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.16233	-6.08213	-1.91980
y	-17.50144	15.53697	-1.96446
z	11.95518	-11.61485	0.34033
μ [Debye]			7.03513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92231144	Eh
Final Single Point Energy	-2149.94908003
CPCM Dielectric	-0.04253776	Eh
Nuclear Repulsion	2979.094784	Eh
Dispersion correction	-0.026768593	Eh

Report data

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