Cyfluthrin_CONF9_octanol

Title:	Cyfluthrin_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455189
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_CONF9_octanol
Cl	-2.837290	-0.634519	-0.700963
Cl	-4.611714	-0.605325	1.571926
F	4.115889	-2.838017	1.310204
O	0.859537	2.250505	-0.438135
O	1.570104	2.860120	1.586161
O	1.553938	-2.689465	0.682634
N	2.154372	1.760010	-3.421979
C	-1.769685	3.653026	0.422338
C	-1.871995	2.157774	0.365965
C	-0.763141	2.808189	1.178601
C	-2.727759	4.444216	1.279941
C	-1.382616	4.381533	-0.842024
C	-2.912522	1.400743	1.071007
C	0.660384	2.660776	0.823402
C	-3.382834	0.219454	0.689979
C	2.195237	1.967417	-0.817448
C	2.705729	0.676710	-0.217485
C	2.158788	1.861360	-2.278214
C	1.847372	-0.407123	-0.073502
C	4.034672	0.578984	0.162790
C	2.324503	-1.599198	0.446846
C	4.518469	-0.612576	0.681610
C	3.664068	-1.684050	0.811881
C	0.536742	-3.033521	-0.171068
C	-0.595577	-3.588525	0.406992
C	0.641024	-2.901027	-1.549413
C	-1.635358	-4.013995	-0.405971
C	-0.414182	-3.319296	-2.348251
C	-1.553618	-3.876138	-1.784454
H	-1.552737	1.726304	-0.574533
H	-0.897822	2.813670	2.254457
H	-2.938720	3.971609	2.238658
H	-2.313719	5.431472	1.491428
H	-3.676781	4.586969	0.759759
H	-0.800968	3.776624	-1.533860
H	-2.284685	4.695560	-1.370085
H	-0.808306	5.280875	-0.611663
H	-3.327130	1.818208	1.980452
H	2.867951	2.792950	-0.562880
H	0.805488	-0.330008	-0.360176
H	4.698766	1.427290	0.060734
H	5.553218	-0.709043	0.983778
H	-0.658951	-3.688399	1.483493
H	1.529566	-2.482836	-2.005836
H	-2.518833	-4.446441	0.045706
H	-0.335309	-3.213069	-3.422564
H	-2.370356	-4.201776	-2.415206

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	1.720932
Cl2	C15	1.722857
F3	C23	1.335705
O4	C16	1.417079
O4	C14	1.341439
O5	C14	1.203798
O6	C21	1.355746
O6	C24	1.371812
N7	C18	1.148255
C8	C9	1.499808
C8	C12	1.509687
C8	C10	1.516184
C8	C11	1.509758
C9	C10	1.520847
C9	C13	1.467268
C9	H30	1.082880
C10	H31	1.084267
C10	C14	1.474558
C11	H34	1.091609
C11	H33	1.091252
C11	H32	1.089495
C12	H37	1.091657
C12	H35	1.087597
C12	H36	1.091416
C13	H38	1.083175
C13	C15	1.327335
C16	C18	1.465064
C16	H39	1.094922
C16	C17	1.512112
C17	C19	1.390037
C17	C20	1.385730
C19	H40	1.083352
C19	C21	1.385445
C20	H41	1.082155
C20	C22	1.386740
C21	C23	1.391001
C22	H42	1.082274
C22	C23	1.376600
C24	C25	1.387202
C24	C26	1.388620
C25	H43	1.082980
C25	C27	1.386751
C26	H44	1.082919
C26	C28	1.388002
C27	H45	1.082382
C27	C29	1.387768
C28	H46	1.082429
C28	C29	1.387896
C29	H47	1.082104

Solvation input


CPCM Dielectric	-0.03313650Eh
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	-2149.93618904	Eh
Nuclear Repulsion	3089.14379369	Eh
Electronic Energy	-5239.07998273	Eh
One Electron Energy	-9091.61820138	Eh
Two Electron Energy	3852.53821865	Eh
Potential Energy	-4293.40565327	Eh
Kinetic Energy	2143.46946423	Eh
Virial Ratio	2.00301694
Dispersion correction	-0.027489759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.42755	0.65169	-0.77587
y	22.20765	-20.63979	1.56786
z	-4.13665	4.70533	0.56868
μ [Debye]			4.67550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93618904	Eh
Final Single Point Energy	-2149.9636788
CPCM Dielectric	-0.0331365	Eh
Nuclear Repulsion	3089.14379369	Eh
Dispersion correction	-0.027489759	Eh

Report data

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