Cyfluthrin_CONF19_water

Title:	Cyfluthrin_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455225
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_CONF19_water
Cl	-2.521938	-1.098344	0.263530
Cl	-4.610689	-0.511527	2.162554
F	4.170032	-2.997821	0.978963
O	0.862036	2.236112	-0.270391
O	1.305664	3.070273	1.751832
O	1.682006	-2.836475	0.168827
N	2.549397	2.170167	-3.101775
C	-1.914424	3.446478	0.012713
C	-1.943156	1.992671	0.369832
C	-0.952477	2.923008	1.063055
C	-2.985330	4.375651	0.534419
C	-1.449181	3.827437	-1.372614
C	-3.013355	1.395531	1.176813
C	0.501432	2.765535	0.905628
C	-3.330187	0.107095	1.187828
C	2.242458	2.032017	-0.509130
C	2.727028	0.683865	-0.030185
C	2.396864	2.116218	-1.963308
C	1.904790	-0.432877	-0.143210
C	4.021661	0.565336	0.449069
C	2.396593	-1.681841	0.200180
C	4.515348	-0.682134	0.802544
C	3.706218	-1.785331	0.661362
C	0.639790	-3.010569	-0.712499
C	0.704655	-2.598347	-2.036844
C	-0.468794	-3.689484	-0.230171
C	-0.373139	-2.852879	-2.873273
C	-1.530608	-3.952947	-1.083863
C	-1.492873	-3.526492	-2.403941
H	-1.505422	1.337924	-0.374219
H	-1.206946	3.203890	2.078302
H	-3.889059	4.291303	-0.071183
H	-3.255071	4.184348	1.571958
H	-2.641179	5.408978	0.474143
H	-0.898649	4.769308	-1.353530
H	-0.824526	3.075203	-1.846995
H	-2.321707	3.971321	-2.011719
H	-3.588293	2.045826	1.824573
H	2.850467	2.828961	-0.069004
H	0.887151	-0.333440	-0.500355
H	4.652746	1.438943	0.544142
H	5.524343	-0.796903	1.175558
H	1.577600	-2.086473	-2.421380
H	-0.498759	-4.010090	0.803277
H	-0.328943	-2.525518	-3.903563
H	-2.395086	-4.483469	-0.707206
H	-2.327364	-3.720895	-3.064012

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	1.720662
Cl2	C15	1.724085
F3	C23	1.336460
O4	C16	1.415703
O4	C14	1.339158
O5	C14	1.206530
O6	C21	1.358233
O6	C24	1.375957
N7	C18	1.149906
C8	C10	1.517426
C8	C11	1.510755
C8	C12	1.510203
C8	C9	1.497302
C9	C13	1.467351
C9	H30	1.083474
C9	C10	1.525624
C10	H31	1.083686
C10	C14	1.470861
C11	H34	1.090797
C11	H33	1.088965
C11	H32	1.091144
C12	H35	1.091133
C12	H36	1.086778
C12	H37	1.091082
C13	H38	1.083065
C13	C15	1.326865
C16	H39	1.094763
C16	C18	1.464775
C16	C17	1.510533
C17	C19	1.391389
C17	C20	1.385571
C19	H40	1.083065
C19	C21	1.385532
C20	H41	1.081895
C20	C22	1.387391
C21	C23	1.392306
C22	H42	1.081842
C22	C23	1.375379
C24	C26	1.386551
C24	C25	1.388533
C25	H43	1.082551
C25	C27	1.387818
C26	C28	1.387679
C26	H44	1.082451
C27	H45	1.081950
C27	C29	1.388464
C28	C29	1.387766
C28	H46	1.081964
C29	H47	1.081601

Solvation input


CPCM Dielectric	-0.03847826Eh
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	-2149.92202177	Eh
Nuclear Repulsion	3081.09411730	Eh
Electronic Energy	-5231.01613907	Eh
One Electron Energy	-9075.22604853	Eh
Two Electron Energy	3844.20990946	Eh
Potential Energy	-4293.38005717	Eh
Kinetic Energy	2143.45803540	Eh
Virial Ratio	2.00301568
Dispersion correction	-0.027240925	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.44323	2.33366	-1.10958
y	22.47081	-21.08258	1.38823
z	-11.75625	11.92884	0.17258
μ [Debye]			4.53845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92202177	Eh
Final Single Point Energy	-2149.94926269
CPCM Dielectric	-0.03847826	Eh
Nuclear Repulsion	3081.0941173	Eh
Dispersion correction	-0.027240925	Eh

Report data

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