Cyfluthrin_CONF194_water

Title:	Cyfluthrin_CONF194_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455228
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_CONF194_water
Cl	-2.295268	3.811879	-1.918883
Cl	-5.174617	3.572227	-1.909954
F	4.660811	-2.603168	2.084183
O	0.619677	0.928542	-1.163375
O	0.677726	2.186748	0.683422
O	2.454810	-3.405040	0.822362
N	2.605739	0.457779	-3.751231
C	-2.088922	0.802985	1.246457
C	-2.343977	2.141351	0.649198
C	-1.384802	1.199171	-0.047212
C	-3.126838	-0.280450	1.086298
C	-1.326309	0.723371	2.545811
C	-3.621865	2.469109	-0.020663
C	0.047110	1.514424	-0.093354
C	-3.690536	3.187317	-1.131735
C	2.030664	1.026209	-1.266491
C	2.735340	0.057253	-0.346209
C	2.334915	0.708856	-2.662622
C	2.223712	-1.223798	-0.178701
C	3.904078	0.437048	0.296581
C	2.879515	-2.121308	0.645639
C	4.572439	-0.464172	1.112041
C	4.046932	-1.726419	1.285531
C	1.140341	-3.616015	1.174926
C	0.492756	-4.692968	0.589654
C	0.499048	-2.817041	2.112038
C	-0.815967	-4.976706	0.954531
C	-0.811355	-3.110361	2.462052
C	-1.474451	-4.186066	1.886146
H	-1.870429	2.977260	1.157973
H	-1.762518	0.705863	-0.935072
H	-3.877283	-0.210233	1.875690
H	-3.642662	-0.228256	0.127573
H	-2.662293	-1.264983	1.157761
H	-0.678627	-0.153818	2.570896
H	-0.714667	1.601828	2.736679
H	-2.033670	0.634897	3.371950
H	-4.548558	2.119759	0.419944
H	2.379736	2.047717	-1.081775
H	1.319254	-1.533747	-0.689065
H	4.299223	1.435844	0.164671
H	5.483222	-0.181446	1.623267
H	1.007719	-5.303013	-0.141410
H	1.009692	-1.980599	2.573492
H	-1.323219	-5.816610	0.498625
H	-1.313497	-2.491685	3.194408
H	-2.495903	-4.407284	2.164894

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	1.719434
Cl2	C15	1.719383
F3	C23	1.335433
O4	C16	1.418117
O4	C14	1.347604
O5	C14	1.205436
O6	C24	1.377186
O6	C21	1.363662
N7	C18	1.149545
C8	C9	1.487614
C8	C12	1.508721
C8	C10	1.525230
C8	C11	1.508891
C9	H30	1.087126
C9	C13	1.479573
C9	C10	1.514169
C10	H31	1.083659
C10	C14	1.466931
C11	H32	1.091438
C11	H34	1.090969
C11	H33	1.089932
C12	H35	1.090680
C12	H36	1.087301
C12	H37	1.091189
C13	H38	1.083946
C13	C15	1.324771
C16	C17	1.510749
C16	C18	1.463716
C16	H39	1.095194
C17	C20	1.386857
C17	C19	1.389573
C19	H40	1.083782
C19	C21	1.383885
C20	C22	1.387040
C20	H41	1.082189
C21	C23	1.388619
C22	H42	1.082041
C22	C23	1.378232
C24	C26	1.388451
C24	C25	1.386267
C25	H43	1.082495
C25	C27	1.387948
C26	H44	1.083205
C26	C28	1.387697
C27	H45	1.081940
C27	C29	1.388027
C28	C29	1.388706
C28	H46	1.082244
C29	H47	1.081666

Solvation input


CPCM Dielectric	-0.03808130Eh
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	-2149.92255591	Eh
Nuclear Repulsion	3021.40401337	Eh
Electronic Energy	-5171.32656928	Eh
One Electron Energy	-8955.68128140	Eh
Two Electron Energy	3784.35471213	Eh
Potential Energy	-4293.39614062	Eh
Kinetic Energy	2143.47358471	Eh
Virial Ratio	2.00300865
Dispersion correction	-0.027705656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.43311	2.83370	-1.59940
y	-19.49249	19.41086	-0.08162
z	21.91583	-19.91106	2.00477
μ [Debye]			6.52201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92255591	Eh
Final Single Point Energy	-2149.95026156
CPCM Dielectric	-0.0380813	Eh
Nuclear Repulsion	3021.40401337	Eh
Dispersion correction	-0.027705656	Eh

Report data

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