Cyfluthrin_CONF218_gas

Title:	Cyfluthrin_CONF218_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454932
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_CONF218_gas
Cl	-2.316172	3.870551	-1.855805
Cl	-5.153119	4.075923	-1.362108
F	4.710167	-2.400119	2.226261
O	0.496434	0.738179	-1.212739
O	0.758549	2.153505	0.499634
O	2.609603	-3.453007	1.006885
N	2.274521	-0.151015	-3.849914
C	-2.036397	0.891041	1.300765
C	-2.192586	2.286023	0.792618
C	-1.413572	1.291133	-0.027647
C	-3.203190	-0.061071	1.192891
C	-1.173480	0.651708	2.513981
C	-3.490558	2.792102	0.294814
C	0.042574	1.469642	-0.177663
C	-3.633178	3.486185	-0.826135
C	1.898498	0.763963	-1.430708
C	2.651462	-0.076319	-0.428386
C	2.091817	0.249022	-2.789252
C	2.239461	-1.381353	-0.183704
C	3.750971	0.444047	0.231145
C	2.926738	-2.167768	0.725631
C	4.460054	-0.345460	1.124459
C	4.043602	-1.635377	1.365555
C	1.299219	-3.844545	0.948393
C	0.313445	-3.172844	1.659363
C	0.991548	-4.966740	0.197296
C	-0.991810	-3.634735	1.607821
C	-0.317910	-5.422972	0.160504
C	-1.314218	-4.757101	0.857390
H	-1.576508	3.030924	1.290871
H	-1.907077	0.883351	-0.902181
H	-2.847482	-1.090775	1.130809
H	-3.849445	0.015916	2.069531
H	-3.815443	0.126682	0.310670
H	-0.738794	-0.349231	2.486791
H	-0.358902	1.365853	2.607094
H	-1.781480	0.721229	3.417416
H	-4.378817	2.615145	0.889910
H	2.276179	1.791660	-1.402328
H	1.381649	-1.791250	-0.703200
H	4.059627	1.466323	0.058757
H	5.323158	0.041594	1.648667
H	0.566610	-2.306288	2.257288
H	1.775135	-5.477720	-0.346140
H	-1.759680	-3.119464	2.170385
H	-0.558183	-6.301178	-0.423542
H	-2.334363	-5.114150	0.822814

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	1.715361
Cl2	C15	1.716181
F3	C23	1.330396
O4	C16	1.419140
O4	C14	1.346258
O5	C14	1.199592
O6	C24	1.368879
O6	C21	1.353336
N7	C18	1.148222
C8	C9	1.492844
C8	C10	1.520744
C8	C11	1.509821
C8	C12	1.507912
C9	C13	1.479411
C9	H30	1.087514
C9	C10	1.506487
C10	H31	1.083810
C10	C14	1.474697
C11	H33	1.091820
C11	H34	1.090146
C11	H32	1.091179
C12	H37	1.091188
C12	H35	1.091591
C12	H36	1.087295
C13	H38	1.083724
C13	C15	1.326129
C16	C17	1.509198
C16	C18	1.465666
C16	H39	1.095267
C17	C20	1.383720
C17	C19	1.390226
C19	C21	1.384806
C19	H40	1.083390
C20	C22	1.387130
C20	H41	1.081681
C21	C23	1.392957
C22	H42	1.081459
C22	C23	1.376752
C24	C25	1.388672
C24	C26	1.384966
C25	H43	1.082832
C25	C27	1.385529
C26	C28	1.387149
C26	H44	1.081865
C27	H45	1.082408
C27	C29	1.388092
C28	C29	1.386241
C28	H46	1.081705
C29	H47	1.081377

Total SCF energy

	Value	Units
Total Energy	-2149.91091039	Eh
Nuclear Repulsion	3006.56200471	Eh
Electronic Energy	-5156.47291509	Eh
One Electron Energy	-8926.07924238	Eh
Two Electron Energy	3769.60632729	Eh
Potential Energy	-4293.46272357	Eh
Kinetic Energy	2143.55181318	Eh
Virial Ratio	2.00296662
Dispersion correction	-0.026997713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.87050	2.77854	-1.09196
y	-21.27869	21.15238	-0.12631
z	18.36689	-16.97865	1.38824
μ [Debye]			4.50088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91091039	Eh
Final Single Point Energy	-2149.9379081
Nuclear Repulsion	3006.56200471	Eh
Dispersion correction	-0.026997713	Eh

Report data

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