Cyhalothrin_CONF50_water

Title:	Cyhalothrin_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456065
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF50_water
Cl	1.912863	-0.154945	-1.937282
F	3.881897	1.260083	-0.361279
F	4.790369	-0.657841	-0.673284
F	4.061833	-0.119266	1.281396
O	-2.327459	-2.188369	-0.043682
O	-2.414740	-1.904981	2.167917
O	-0.966576	2.537937	-1.098640
N	-4.400010	-1.988690	-2.605992
C	0.340473	-3.607795	0.361104
C	0.565070	-2.147017	0.079403
C	-0.361614	-2.576507	1.211331
C	-0.390695	-4.423682	-0.676876
C	1.411725	-4.403212	1.069553
C	1.819202	-1.472380	0.415395
C	-1.787518	-2.207261	1.182568
C	2.467825	-0.617591	-0.368924
C	-3.555904	-1.483446	-0.185909
C	3.800258	-0.027930	-0.023014
C	-3.339162	0.001475	-0.010020
C	-4.012950	-1.781535	-1.543094
C	-2.268503	0.607966	-0.660063
C	-4.156586	0.736310	0.833580
C	-2.022314	1.950027	-0.443444
C	-3.905656	2.089319	1.025282
C	-2.834058	2.701858	0.396964
C	0.117425	2.925996	-0.350768
C	0.450128	2.326096	0.858322
C	0.900793	3.946565	-0.875116
C	1.572646	2.768738	1.546145
C	2.022280	4.371334	-0.178660
C	2.359611	3.792690	1.038380
H	0.064425	-1.783938	-0.810014
H	0.044045	-2.471468	2.211202
H	-1.025755	-3.832718	-1.331366
H	0.339206	-4.932864	-1.308072
H	-1.005064	-5.190248	-0.201956
H	0.978482	-5.305710	1.502954
H	2.182928	-4.711887	0.362302
H	1.894534	-3.854488	1.876623
H	2.260527	-1.696010	1.379545
H	-4.317802	-1.849721	0.509233
H	-1.617142	0.046613	-1.320204
H	-4.981009	0.256859	1.345420
H	-4.542412	2.667249	1.681257
H	-2.629769	3.753167	0.556717
H	-0.146310	1.521090	1.268838
H	0.631770	4.403006	-1.819586
H	1.828313	2.303584	2.489371
H	2.628448	5.168673	-0.589070
H	3.230913	4.133200	1.581491

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	C16	1.726781
F2	C18	1.334191
F3	C18	1.341625
F4	C18	1.333510
O5	C17	1.423454
O5	C15	1.339993
O6	C15	1.206521
O7	C26	1.372939
O7	C23	1.374592
N8	C20	1.149992
C9	C10	1.504550
C9	C13	1.510685
C9	C11	1.509757
C9	C12	1.509199
C10	C14	1.463172
C10	C11	1.524620
C10	H32	1.083298
C11	C15	1.473218
C11	H33	1.084128
C12	H36	1.091156
C12	H34	1.086691
C12	H35	1.091068
C13	H38	1.090980
C13	H37	1.090889
C13	H39	1.088836
C14	H40	1.083680
C14	C16	1.329110
C16	C18	1.497575
C17	C19	1.510928
C17	C20	1.462771
C17	H41	1.094472
C19	C21	1.391653
C19	C22	1.385578
C21	C23	1.381543
C21	H42	1.084055
C22	C24	1.389370
C22	H43	1.082371
C23	C25	1.389411
C24	H44	1.081557
C24	C25	1.385031
C25	H45	1.082823
C26	C28	1.389305
C26	C27	1.390133
C27	C29	1.388913
C27	H46	1.082726
C28	C30	1.386799
C28	H47	1.082929
C29	H48	1.082317
C29	C31	1.387666
C30	H49	1.082417
C30	C31	1.389175
C31	H50	1.081704

Solvation input


CPCM Dielectric	-0.04180782Eh
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	-1928.17102670	Eh
Nuclear Repulsion	3387.87793074	Eh
Electronic Energy	-5316.04895744	Eh
One Electron Energy	-9382.77124024	Eh
Two Electron Energy	4066.72228280	Eh
Potential Energy	-3849.75863995	Eh
Kinetic Energy	1921.58761325	Eh
Virial Ratio	2.00342603
Dispersion correction	-0.031243910	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.09335	19.29307	0.19972
y	-10.36962	9.60066	-0.76896
z	11.73173	-9.74995	1.98178
μ [Debye]			5.42698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.1710267	Eh
Final Single Point Energy	-1928.20227061
CPCM Dielectric	-0.04180782	Eh
Nuclear Repulsion	3387.87793074	Eh
Dispersion correction	-0.031243910	Eh

Report data

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