Cyhalothrin_CONF383_gas

Title:	Cyhalothrin_CONF383_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455792
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_CONF383_gas
Cl	2.310250	-2.746899	-2.357868
F	5.123953	-4.390241	-0.248391
F	5.252150	-2.732704	-1.618440
F	4.618640	-4.661533	-2.322235
O	-0.654138	-0.295749	-0.794867
O	-1.562982	-2.314140	-0.463482
O	-3.084090	3.364140	2.133936
N	-1.216257	2.015040	-3.099007
C	0.707442	-2.543467	1.684008
C	1.101856	-3.278263	0.446748
C	0.645852	-1.845543	0.333330
C	-0.554058	-2.945265	2.409103
C	1.792794	-2.046596	2.609195
C	2.510746	-3.630266	0.161039
C	-0.639965	-1.557506	-0.332999
C	3.111077	-3.447097	-1.007340
C	-1.868643	0.152443	-1.386858
C	4.538639	-3.813231	-1.298914
C	-2.825512	0.675438	-0.343812
C	-1.487488	1.198182	-2.338642
C	-2.481916	1.807463	0.387845
C	-4.014604	0.009091	-0.099291
C	-3.350186	2.281176	1.359998
C	-4.874187	0.491647	0.878744
C	-4.551883	1.622107	1.605464
C	-2.152127	4.279303	1.717780
C	-1.036576	4.491161	2.510912
C	-2.344018	5.006414	0.551047
C	-0.103893	5.446200	2.131808
C	-1.400799	5.949878	0.178019
C	-0.279185	6.173163	0.964675
H	0.379366	-4.007030	0.086202
H	1.413962	-1.099569	0.166021
H	-0.315788	-3.695316	3.165149
H	-0.994686	-2.089175	2.922622
H	-1.310403	-3.365885	1.751763
H	2.693292	-1.738916	2.076767
H	1.439777	-1.187925	3.181561
H	2.075904	-2.823297	3.322277
H	3.081263	-4.093523	0.957759
H	-2.343220	-0.656678	-1.950245
H	-1.546375	2.317183	0.191328
H	-4.267215	-0.881428	-0.658898
H	-5.807969	-0.018191	1.073950
H	-5.221614	2.004791	2.364365
H	-0.907425	3.916271	3.418525
H	-3.220635	4.834544	-0.060472
H	0.766374	5.615938	2.751808
H	-1.545481	6.514319	-0.733286
H	0.453162	6.911839	0.668667

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	1.719165
F2	C18	1.333841
F3	C18	1.333692
F4	C18	1.331616
O5	C15	1.343709
O5	C17	1.423500
O6	C15	1.200617
O7	C23	1.357423
O7	C26	1.370863
N8	C20	1.148468
C9	C13	1.510245
C9	C11	1.521585
C9	C10	1.492079
C9	C12	1.509499
C10	C14	1.480036
C10	H32	1.087698
C10	C11	1.507810
C11	H33	1.083726
C11	C15	1.476579
C12	H34	1.091309
C12	H35	1.091213
C12	H36	1.086773
C13	H38	1.090660
C13	H37	1.090433
C13	H39	1.091742
C14	H40	1.083909
C14	C16	1.326295
C16	C18	1.502332
C17	C20	1.464494
C17	H41	1.094214
C17	C19	1.508995
C19	C21	1.390993
C19	C22	1.384828
C21	C23	1.386859
C21	H42	1.083361
C22	C24	1.388631
C22	H43	1.081664
C23	C25	1.392373
C24	C25	1.382006
C24	H44	1.081660
C25	H45	1.082089
C26	C27	1.385062
C26	C28	1.388084
C27	H46	1.082100
C27	C29	1.387702
C28	H47	1.082567
C28	C30	1.385257
C29	H48	1.081931
C29	C31	1.386146
C30	H49	1.081667
C30	C31	1.388057
C31	H50	1.081478

Total SCF energy

	Value	Units
Total Energy	-1928.16342410	Eh
Nuclear Repulsion	3134.86570896	Eh
Electronic Energy	-5063.02913306	Eh
One Electron Energy	-8876.82919879	Eh
Two Electron Energy	3813.80006573	Eh
Potential Energy	-3849.83713085	Eh
Kinetic Energy	1921.67370674	Eh
Virial Ratio	2.00337712
Dispersion correction	-0.025501735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.76882	31.29363	-0.47519
y	23.76188	-24.03616	-0.27428
z	30.51909	-28.68510	1.83399
μ [Debye]			4.86576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.1634241	Eh
Final Single Point Energy	-1928.18892584
Nuclear Repulsion	3134.86570896	Eh
Dispersion correction	-0.025501735	Eh

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