Cyhalothrin_CONF43_gas

Title:	Cyhalothrin_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455801
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_CONF43_gas
Cl	4.608894	-0.817531	0.143222
F	4.469595	-4.584915	-0.776468
F	5.487103	-3.608405	0.852389
F	6.008752	-3.135190	-1.177082
O	-1.804250	-1.597125	0.499720
O	-0.363174	0.104016	0.697701
O	-3.594494	3.879639	0.025668
N	-4.615915	-2.538392	1.944059
C	0.718971	-1.302872	-1.926795
C	1.675485	-1.445394	-0.772854
C	0.223790	-1.825159	-0.595123
C	0.365673	0.093175	-2.379346
C	0.757629	-2.296866	-3.062551
C	2.699988	-2.493040	-0.746190
C	-0.632800	-0.982881	0.267406
C	3.964871	-2.327621	-0.377246
C	-2.795703	-0.829435	1.177288
C	4.987716	-3.424358	-0.369726
C	-3.375699	0.233349	0.275047
C	-3.810039	-1.796682	1.599750
C	-3.217654	1.567869	0.612657
C	-4.012534	-0.128650	-0.905624
C	-3.686986	2.553553	-0.247387
C	-4.487487	0.862345	-1.748605
C	-4.320489	2.200709	-1.431346
C	-2.553069	4.383220	0.754703
C	-1.243680	3.948900	0.588529
C	-2.849709	5.407812	1.641273
C	-0.234025	4.546952	1.326771
C	-1.827785	6.004940	2.362488
C	-0.517716	5.574771	2.213993
H	1.954328	-0.510516	-0.300940
H	-0.019326	-2.882005	-0.575329
H	-0.640089	0.117558	-2.802916
H	0.408794	0.825844	-1.577234
H	1.061406	0.412743	-3.156351
H	0.921416	-3.322543	-2.734128
H	-0.186968	-2.280189	-3.607666
H	1.552092	-2.043063	-3.765784
H	2.406653	-3.489087	-1.053694
H	-2.376354	-0.367282	2.076948
H	-2.713109	1.835317	1.532162
H	-4.142741	-1.171885	-1.164013
H	-4.989014	0.592928	-2.668331
H	-4.682644	2.977377	-2.091841
H	-1.006897	3.148824	-0.100974
H	-3.874903	5.734756	1.754636
H	0.784010	4.203155	1.201419
H	-2.061618	6.806289	3.050734
H	0.276326	6.037006	2.784416

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	1.722215
F2	C18	1.334459
F3	C18	1.332976
F4	C18	1.333400
O5	C17	1.425281
O5	C15	1.342967
O6	C15	1.199665
O7	C26	1.367352
O7	C23	1.357062
N8	C20	1.148093
C9	C11	1.513717
C9	C10	1.505593
C9	C12	1.509493
C9	C13	1.509788
C10	C11	1.511035
C10	H32	1.083722
C10	C14	1.465565
C11	H33	1.084629
C11	C15	1.478897
C12	H35	1.087220
C12	H36	1.090828
C12	H34	1.091588
C13	H39	1.090928
C13	H38	1.090730
C13	H37	1.089358
C14	C16	1.327935
C14	H40	1.082919
C16	C18	1.499700
C17	C19	1.509948
C17	H41	1.094910
C17	C20	1.463871
C19	C21	1.385605
C19	C22	1.389455
C21	C23	1.389792
C21	H42	1.082397
C22	H43	1.082616
C22	C24	1.385016
C23	C25	1.388375
C24	H44	1.081670
C24	C25	1.385554
C25	H45	1.081953
C26	C28	1.387008
C26	C27	1.389513
C27	H46	1.082406
C27	C29	1.386388
C28	H47	1.082020
C28	C30	1.386016
C29	C31	1.387103
C29	H48	1.081806
C30	C31	1.386859
C30	H49	1.081906
C31	H50	1.081456

Total SCF energy

	Value	Units
Total Energy	-1928.16491533	Eh
Nuclear Repulsion	3120.50233301	Eh
Electronic Energy	-5048.66724834	Eh
One Electron Energy	-8847.50858043	Eh
Two Electron Energy	3798.84133209	Eh
Potential Energy	-3849.84347390	Eh
Kinetic Energy	1921.67855857	Eh
Virial Ratio	2.00337536
Dispersion correction	-0.025798948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.41024	37.38458	-0.02566
y	27.28314	-26.41805	0.86509
z	-11.42572	10.23119	-1.19453
μ [Debye]			3.74942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16491533	Eh
Final Single Point Energy	-1928.19071428
Nuclear Repulsion	3120.50233301	Eh
Dispersion correction	-0.025798948	Eh

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