Cyhalothrin_CONF215_gas

Title:	Cyhalothrin_CONF215_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455752
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_CONF215_gas
Cl	1.509843	0.825254	0.304484
F	4.506278	0.760229	0.235799
F	4.717562	-1.250050	0.976292
F	3.799869	0.265317	2.201767
O	-2.011060	-1.850705	-0.352060
O	-1.987924	-2.806022	1.668773
O	-0.728245	3.080164	0.359368
N	-4.419470	-0.571870	-2.233837
C	0.500841	-3.472976	-0.995613
C	0.870762	-2.107212	-0.508730
C	-0.052674	-2.990483	0.326048
C	-0.362447	-3.581816	-2.230917
C	1.499235	-4.603100	-0.887225
C	2.192868	-1.759114	0.028236
C	-1.435293	-2.566487	0.632827
C	2.561001	-0.535131	0.389897
C	-3.191014	-1.136993	0.001028
C	3.907383	-0.190395	0.953277
C	-2.830703	0.115683	0.761121
C	-3.867546	-0.830722	-1.260422
C	-2.001364	1.051633	0.156805
C	-3.253486	0.288876	2.069663
C	-1.597915	2.168471	0.872006
C	-2.849210	1.414394	2.772408
C	-2.023720	2.355051	2.181188
C	-0.845057	3.485869	-0.942415
C	0.330562	3.724115	-1.638837
C	-2.078797	3.710757	-1.539711
C	0.267760	4.198043	-2.940045
C	-2.125138	4.173419	-2.845586
C	-0.957010	4.420300	-3.551368
H	0.362778	-1.291962	-1.010839
H	0.398770	-3.451405	1.196861
H	0.275947	-3.679582	-3.110076
H	-0.995169	-4.469382	-2.183788
H	-1.004601	-2.720083	-2.388132
H	2.073108	-4.584655	0.039176
H	0.981472	-5.562423	-0.920462
H	2.203731	-4.577567	-1.720170
H	2.920519	-2.552333	0.146601
H	-3.860385	-1.762463	0.599363
H	-1.664109	0.909733	-0.863307
H	-3.877708	-0.456422	2.544032
H	-3.174155	1.556556	3.794086
H	-1.696312	3.229780	2.727274
H	1.284175	3.546180	-1.159546
H	-2.997195	3.531659	-0.995600
H	1.186130	4.386449	-3.480156
H	-3.086923	4.344909	-3.310185
H	-1.001732	4.783139	-4.569076

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	1.721301
F2	C18	1.333093
F3	C18	1.334087
F4	C18	1.333402
O5	C17	1.423498
O5	C15	1.346794
O6	C15	1.198316
O7	C26	1.368532
O7	C23	1.360260
N8	C20	1.148547
C9	C10	1.496398
C9	C12	1.510989
C9	C13	1.511859
C9	C11	1.511941
C10	H32	1.083879
C10	C11	1.526354
C10	C14	1.468833
C11	H33	1.083774
C11	C15	1.478351
C12	H34	1.090883
C12	H36	1.086122
C12	H35	1.091023
C13	H38	1.090635
C13	H39	1.091221
C13	H37	1.089903
C14	H40	1.082905
C14	C16	1.328328
C16	C18	1.499661
C17	H41	1.094201
C17	C20	1.463815
C17	C19	1.508894
C19	C22	1.386010
C19	C21	1.388886
C21	H42	1.083746
C21	C23	1.386222
C22	H43	1.081734
C22	C24	1.387112
C23	C25	1.389273
C24	C25	1.384128
C24	H44	1.081492
C25	H45	1.081923
C26	C27	1.387027
C26	C28	1.389047
C27	C29	1.386252
C27	H46	1.082016
C28	C30	1.386187
C28	H47	1.082399
C29	H48	1.081952
C29	C31	1.386786
C30	H49	1.081800
C30	C31	1.386940
C31	H50	1.081380

Total SCF energy

	Value	Units
Total Energy	-1928.16041887	Eh
Nuclear Repulsion	3333.63229443	Eh
Electronic Energy	-5261.79271330	Eh
One Electron Energy	-9274.20866650	Eh
Two Electron Energy	4012.41595320	Eh
Potential Energy	-3849.84445885	Eh
Kinetic Energy	1921.68403999	Eh
Virial Ratio	2.00337016
Dispersion correction	-0.028749606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.40644	23.69854	0.29210
y	-11.36942	10.64409	-0.72533
z	-16.03102	15.99146	-0.03955
μ [Debye]			1.99006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16041887	Eh
Final Single Point Energy	-1928.18916847
Nuclear Repulsion	3333.63229443	Eh
Dispersion correction	-0.028749606	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License