Cyhalothrin_CONF153_gas

Title:	Cyhalothrin_CONF153_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455726
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_CONF153_gas
Cl	3.929597	-3.684938	1.343427
F	4.123807	-4.924998	-2.329448
F	3.908211	-6.061255	-0.512814
F	5.666018	-4.866734	-0.825071
O	-1.359883	-1.010342	-0.873379
O	-0.165015	-0.683786	0.992450
O	-2.348930	3.629828	2.043742
N	-4.503603	-1.920038	-1.359740
C	2.162571	-0.370491	-1.096987
C	2.234334	-1.710720	-0.420277
C	0.935209	-1.254388	-1.055336
C	2.256622	0.857389	-0.223787
C	2.796474	-0.176193	-2.454138
C	2.936606	-2.849018	-1.015299
C	-0.213611	-0.951151	-0.176506
C	3.668727	-3.740335	-0.357647
C	-2.551286	-0.649519	-0.177104
C	4.346381	-4.905921	-1.012939
C	-2.760643	0.844039	-0.212044
C	-3.636238	-1.367204	-0.848717
C	-2.503234	1.589569	0.925961
C	-3.162370	1.469903	-1.387847
C	-2.650006	2.972192	0.895232
C	-3.303189	2.845289	-1.406468
C	-3.048933	3.606584	-0.274205
C	-2.796199	4.911950	2.223663
C	-4.153038	5.174754	2.354228
C	-1.862962	5.930888	2.318852
C	-4.572438	6.475653	2.582097
C	-2.294597	7.228378	2.555299
C	-3.647000	7.505330	2.682809
H	2.242893	-1.669547	0.662661
H	0.665705	-1.713041	-2.000121
H	1.705208	1.688270	-0.667183
H	1.873169	0.698513	0.780507
H	3.300746	1.161400	-0.136966
H	3.870060	-0.009855	-2.354291
H	2.652383	-1.022252	-3.125005
H	2.368019	0.698734	-2.944656
H	2.844151	-2.987158	-2.085140
H	-2.509401	-0.998395	0.859080
H	-2.175494	1.111380	1.840031
H	-3.374861	0.889881	-2.276758
H	-3.616972	3.341014	-2.315291
H	-3.163430	4.681606	-0.311205
H	-4.871532	4.367836	2.284576
H	-0.809831	5.703800	2.217723
H	-5.628856	6.683589	2.687743
H	-1.567527	8.025451	2.635777
H	-3.979588	8.518047	2.865506

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	1.721852
F2	C18	1.335327
F3	C18	1.333010
F4	C18	1.333519
O5	C15	1.342786
O5	C17	1.426336
O6	C15	1.200127
O7	C26	1.369766
O7	C23	1.357279
N8	C20	1.148517
C9	C12	1.509640
C9	C13	1.510445
C9	C11	1.513085
C9	C10	1.503097
C10	H32	1.083754
C10	C14	1.463885
C10	C11	1.516333
C11	H33	1.084257
C11	C15	1.477864
C12	H36	1.090942
C12	H35	1.086685
C12	H34	1.091339
C13	H38	1.089330
C13	H39	1.090724
C13	H37	1.090974
C14	H40	1.082677
C14	C16	1.327763
C16	C18	1.499071
C17	C19	1.508564
C17	H41	1.094142
C17	C20	1.463987
C19	C21	1.384605
C19	C22	1.391260
C21	H42	1.082406
C21	C23	1.390731
C22	H43	1.082470
C22	C24	1.382701
C23	C25	1.388949
C24	C25	1.387889
C24	H44	1.081740
C25	H45	1.081735
C26	C28	1.385001
C26	C27	1.388209
C27	H46	1.082683
C27	C29	1.385698
C28	C30	1.387695
C28	H47	1.082073
C29	H48	1.081858
C29	C31	1.388097
C30	H49	1.081865
C30	C31	1.386346
C31	H50	1.081475

Total SCF energy

	Value	Units
Total Energy	-1928.16608964	Eh
Nuclear Repulsion	3021.76937360	Eh
Electronic Energy	-4949.93546324	Eh
One Electron Energy	-8650.29599384	Eh
Two Electron Energy	3700.36053059	Eh
Potential Energy	-3849.85006478	Eh
Kinetic Energy	1921.68397515	Eh
Virial Ratio	2.00337314
Dispersion correction	-0.023996072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.66054	27.91096	0.25042
y	55.99180	-53.49786	2.49395
z	-1.05997	0.76836	-0.29161
μ [Debye]			6.41396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16608964	Eh
Final Single Point Energy	-1928.19008571
Nuclear Repulsion	3021.7693736	Eh
Dispersion correction	-0.023996072	Eh

Report data

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