Cyhalothrin_CONF74_gas

Title:	Cyhalothrin_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455821
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_CONF74_gas
Cl	2.797261	-5.204949	-1.287807
F	5.287031	-3.989077	-2.454309
F	5.701229	-4.779688	-0.501684
F	5.679322	-2.648133	-0.815737
O	-0.520483	0.268708	-0.684837
O	-1.179123	-1.874441	-0.694950
O	-3.461582	3.817867	2.182598
N	-1.267149	2.698059	-2.797944
C	1.123928	-2.132835	1.424011
C	1.593049	-2.646464	0.090769
C	0.962686	-1.272441	0.190204
C	-0.066800	-2.813392	2.054242
C	2.129979	-1.651105	2.442760
C	3.016164	-2.733927	-0.245325
C	-0.355236	-1.040494	-0.436119
C	3.618025	-3.762773	-0.829703
C	-1.777751	0.681380	-1.217643
C	5.082016	-3.793432	-1.152637
C	-2.729378	1.055572	-0.107864
C	-1.484047	1.812699	-2.099297
C	-2.642224	2.304590	0.493575
C	-3.651585	0.119634	0.341236
C	-3.500138	2.624109	1.537232
C	-4.487873	0.443688	1.399003
C	-4.422653	1.690859	1.994889
C	-3.099549	4.953498	1.508814
C	-2.207738	5.811521	2.132945
C	-3.641212	5.273078	0.270209
C	-1.858104	7.001257	1.511574
C	-3.272686	6.458614	-0.344918
C	-2.381646	7.326652	0.269738
H	0.958414	-3.407537	-0.348614
H	1.635637	-0.424345	0.130560
H	0.278102	-3.627265	2.693580
H	-0.623361	-2.113804	2.680311
H	-0.755223	-3.232838	1.325640
H	2.957724	-1.094464	2.005253
H	1.644946	-0.993171	3.164769
H	2.551492	-2.494877	2.991018
H	3.636336	-1.880515	-0.001949
H	-2.213724	-0.115853	-1.826748
H	-1.919739	3.031581	0.142201
H	-3.710303	-0.854644	-0.124600
H	-5.209536	-0.279368	1.754481
H	-5.083636	1.952666	2.810488
H	-1.798881	5.547906	3.099474
H	-4.342709	4.605193	-0.212912
H	-1.164023	7.671798	2.000471
H	-3.688831	6.703338	-1.312927
H	-2.099230	8.250408	-0.216302

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	1.721448
F2	C18	1.332163
F3	C18	1.334116
F4	C18	1.334910
O5	C15	1.342824
O5	C17	1.426500
O6	C15	1.200521
O7	C26	1.369201
O7	C23	1.357587
N8	C20	1.148484
C9	C13	1.510646
C9	C11	1.512798
C9	C10	1.503803
C9	C12	1.509365
C10	H32	1.083998
C10	C14	1.464877
C10	C11	1.514986
C11	H33	1.084291
C11	C15	1.477497
C12	H34	1.090917
C12	H36	1.086610
C12	H35	1.091396
C13	H39	1.090968
C13	H38	1.090610
C13	H37	1.089231
C14	C16	1.327501
C14	H40	1.082662
C16	C18	1.499499
C17	H41	1.093920
C17	C20	1.464055
C17	C19	1.509047
C19	C21	1.389018
C19	C22	1.388574
C21	C23	1.388283
C21	H42	1.083496
C22	H43	1.081512
C22	C24	1.386816
C23	C25	1.389762
C24	C25	1.383752
C24	H44	1.081652
C25	H45	1.081963
C26	C28	1.389127
C26	C27	1.386027
C27	C29	1.387018
C27	H46	1.082051
C28	C30	1.385528
C28	H47	1.082393
C29	C31	1.386411
C29	H48	1.081847
C30	C31	1.387532
C30	H49	1.081715
C31	H50	1.081350

Total SCF energy

	Value	Units
Total Energy	-1928.16603095	Eh
Nuclear Repulsion	3041.36497363	Eh
Electronic Energy	-4969.53100458	Eh
One Electron Energy	-8689.54780899	Eh
Two Electron Energy	3720.01680440	Eh
Potential Energy	-3849.84633276	Eh
Kinetic Energy	1921.68030181	Eh
Virial Ratio	2.00337503
Dispersion correction	-0.024312149	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.28549	36.51072	-0.77477
y	33.85284	-33.63663	0.21621
z	24.32023	-22.74204	1.57819
μ [Debye]			4.50242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16603095	Eh
Final Single Point Energy	-1928.1903431
Nuclear Repulsion	3041.36497363	Eh
Dispersion correction	-0.024312149	Eh

Report data

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