Cyfluthrin_CONF314_octanol

Title:	Cyfluthrin_CONF314_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455119
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_CONF314_octanol
Cl	-2.916875	2.413801	-2.454038
Cl	-5.682702	2.781260	-1.708607
F	4.946759	-2.492346	2.221681
O	0.404145	0.964946	-0.313917
O	0.632293	3.195725	-0.343184
O	2.541143	-3.370610	1.602094
N	1.267846	-0.365691	-3.237028
C	-1.752222	3.035410	1.713901
C	-2.234574	3.442331	0.365775
C	-1.377248	2.202132	0.493430
C	-2.718122	2.370378	2.663717
C	-0.720858	3.889370	2.407548
C	-3.651954	3.311156	-0.038123
C	-0.025757	2.221164	-0.086471
C	-4.032426	2.888047	-1.234953
C	1.675215	0.777939	-0.920616
C	2.550083	-0.092562	-0.056339
C	1.436036	0.143689	-2.221360
C	2.088469	-1.337810	0.360976
C	3.812093	0.347426	0.307622
C	2.902468	-2.155701	1.125138
C	4.628133	-0.462033	1.086368
C	4.170127	-1.698143	1.478698
C	1.627429	-4.143120	0.928700
C	1.700288	-4.345387	-0.443632
C	0.654731	-4.770724	1.691439
C	0.771618	-5.178264	-1.050965
C	-0.258111	-5.612677	1.071720
C	-0.209189	-5.813570	-0.300685
H	-1.724003	4.297184	-0.071172
H	-1.887357	1.248547	0.420525
H	-3.437483	1.729527	2.152837
H	-2.181133	1.751827	3.384585
H	-3.278915	3.119839	3.225249
H	-0.091639	4.448127	1.719414
H	-1.221781	4.614195	3.051140
H	-0.073380	3.281409	3.041549
H	-4.422827	3.604536	0.665568
H	2.172138	1.733584	-1.107958
H	1.096899	-1.674311	0.082035
H	4.168809	1.317598	-0.012682
H	5.617549	-0.136415	1.379867
H	2.467565	-3.865704	-1.038920
H	0.618003	-4.606118	2.761242
H	0.822116	-5.333309	-2.121049
H	-1.014850	-6.106244	1.667891
H	-0.927370	-6.463751	-0.782705

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	1.719166
Cl2	C15	1.720222
F3	C23	1.336390
O4	C16	1.420801
O4	C14	1.347082
O5	C14	1.203620
O6	C21	1.354270
O6	C24	1.372991
N7	C18	1.148624
C8	C12	1.508014
C8	C9	1.488520
C8	C10	1.524633
C8	C11	1.509099
C9	C13	1.479631
C9	H30	1.087373
C9	C10	1.513075
C10	H31	1.083905
C10	C14	1.470774
C11	H33	1.091152
C11	H32	1.090490
C11	H34	1.091558
C12	H35	1.087039
C12	H37	1.091239
C12	H36	1.091103
C13	H38	1.084204
C13	C15	1.325210
C16	C17	1.506699
C16	C18	1.466770
C16	H39	1.093292
C17	C20	1.385181
C17	C19	1.392078
C19	H40	1.083629
C19	C21	1.384010
C20	H41	1.082162
C20	C22	1.388377
C21	C23	1.393314
C22	H42	1.082180
C22	C23	1.375376
C24	C25	1.389070
C24	C26	1.386290
C25	H43	1.083133
C25	C27	1.387431
C26	H44	1.083015
C26	C28	1.387882
C27	H45	1.082436
C27	C29	1.388710
C28	H46	1.082443
C28	C29	1.387893
C29	H47	1.082064

Solvation input


CPCM Dielectric	-0.03061041Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.93663567	Eh
Nuclear Repulsion	2915.03120400	Eh
Electronic Energy	-5064.96783967	Eh
One Electron Energy	-8743.58025273	Eh
Two Electron Energy	3678.61241307	Eh
Potential Energy	-4293.40556505	Eh
Kinetic Energy	2143.46892938	Eh
Virial Ratio	2.00301740
Dispersion correction	-0.023861065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.12997	-4.66026	-0.53029
y	-2.35024	2.99850	0.64826
z	20.95159	-18.87331	2.07828
μ [Debye]			5.69539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93663567	Eh
Final Single Point Energy	-2149.96049673
CPCM Dielectric	-0.03061041	Eh
Nuclear Repulsion	2915.031204	Eh
Dispersion correction	-0.023861065	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License