Cyhalothrin_gamma_CONF217_gas

Title:	Cyhalothrin_gamma_CONF217_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456158
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_gamma_CONF217_gas
Cl	-3.338520	5.123641	-1.754196
F	-4.459918	3.546925	-4.019430
F	-5.281165	2.843926	-2.164803
F	-3.911704	1.603083	-3.271436
O	0.481305	0.938085	1.265386
O	-0.446559	0.384896	-0.697020
O	3.290162	-4.396327	0.829092
N	0.205657	-0.499229	4.239275
C	0.650694	3.204993	-1.533481
C	-0.779981	3.447457	-1.147046
C	0.137774	2.668601	-0.213730
C	0.998969	2.279527	-2.673218
C	1.584054	4.387764	-1.427144
C	-1.907235	2.836387	-1.858662
C	-0.001071	1.220896	0.038059
C	-3.029095	3.477416	-2.169704
C	0.549047	-0.421521	1.649321
C	-4.176433	2.858639	-2.912112
C	1.881324	-1.052270	1.298865
C	0.353880	-0.443721	3.101752
C	1.946911	-2.434782	1.206083
C	3.020752	-0.279877	1.125592
C	3.166250	-3.050156	0.953466
C	4.225881	-0.906119	0.844419
C	4.309378	-2.285123	0.765008
C	2.569502	-5.226041	1.644793
C	2.447101	-4.990371	3.008709
C	2.005151	-6.353492	1.068358
C	1.747339	-5.894497	3.792129
C	1.317035	-7.254798	1.866584
C	1.179996	-7.027850	3.227699
H	-0.983525	4.445211	-0.777403
H	0.450357	3.224087	0.662543
H	0.970081	2.834997	-3.611444
H	2.012509	1.895404	-2.548277
H	0.338311	1.423979	-2.773338
H	1.317197	5.049253	-0.602462
H	2.611658	4.056391	-1.269085
H	1.560348	4.976918	-2.344923
H	-1.827131	1.800717	-2.158949
H	-0.261434	-0.995986	1.188007
H	1.052741	-3.033759	1.334779
H	2.980567	0.796798	1.212171
H	5.118315	-0.311338	0.703294
H	5.251421	-2.775824	0.559825
H	2.894048	-4.113507	3.459639
H	2.113633	-6.521852	0.004950
H	1.651798	-5.710223	4.853967
H	0.879947	-8.136533	1.416929
H	0.638476	-7.730753	3.845908

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	1.725818
F2	C18	1.334262
F3	C18	1.333837
F4	C18	1.332522
O5	C17	1.414399
O5	C15	1.348703
O6	C15	1.199040
O7	C23	1.357571
O7	C26	1.368629
N8	C20	1.148482
C9	C12	1.508901
C9	C11	1.514116
C9	C10	1.501650
C9	C13	1.510436
C10	C11	1.523145
C10	H32	1.083319
C10	C14	1.466460
C11	H33	1.083572
C11	C15	1.475983
C12	H34	1.090711
C12	H36	1.085567
C12	H35	1.091066
C13	H38	1.091220
C13	H37	1.090358
C13	H39	1.090863
C14	C16	1.328998
C14	H40	1.081296
C16	C18	1.500146
C17	C20	1.465653
C17	H41	1.095308
C17	C19	1.515132
C19	C21	1.387173
C19	C22	1.387411
C21	H42	1.083917
C21	C23	1.388988
C22	C24	1.386929
C22	H43	1.080898
C23	C25	1.388356
C24	H44	1.081720
C24	C25	1.383810
C25	H45	1.081819
C26	C28	1.386332
C26	C27	1.389528
C27	C29	1.385950
C27	H46	1.082585
C28	C30	1.386730
C28	H47	1.082104
C29	H48	1.081936
C29	C31	1.387425
C30	C31	1.386694
C30	H49	1.081985
C31	H50	1.081434

Total SCF energy

	Value	Units
Total Energy	-1928.16301969	Eh
Nuclear Repulsion	3049.32177216	Eh
Electronic Energy	-4977.48479185	Eh
One Electron Energy	-8705.35735348	Eh
Two Electron Energy	3727.87256164	Eh
Potential Energy	-3849.82387591	Eh
Kinetic Energy	1921.66085622	Eh
Virial Ratio	2.00338362
Dispersion correction	-0.024292593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.23376	-42.53720	1.69656
y	-23.02055	23.15443	0.13388
z	14.63763	-15.15229	-0.51466
μ [Debye]			4.51919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16301969	Eh
Final Single Point Energy	-1928.18731228
Nuclear Repulsion	3049.32177216	Eh
Dispersion correction	-0.024292593	Eh

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