Cyhalothrin_CONF390_gas

Title:	Cyhalothrin_CONF390_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455793
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_CONF390_gas
Cl	2.340877	-1.264691	-1.767046
F	5.417688	-2.870673	-0.029929
F	5.049395	-0.793966	-0.454576
F	5.174457	-2.209681	-2.066550
O	-1.440014	-0.881989	0.103210
O	-1.438240	-2.869746	-0.924527
O	-2.759869	3.921433	1.529224
N	-1.866015	0.340567	-3.004501
C	0.524512	-3.589025	1.441912
C	1.242734	-3.414144	0.148928
C	0.307539	-2.327647	0.617600
C	-0.552038	-4.640337	1.545869
C	1.293382	-3.387010	2.726178
C	2.698184	-3.165815	0.080052
C	-0.928450	-2.100246	-0.158051
C	3.259939	-2.273556	-0.724080
C	-2.592501	-0.503518	-0.635727
C	4.738299	-2.037629	-0.819790
C	-3.318106	0.592000	0.102265
C	-2.178734	-0.042847	-1.967768
C	-2.640969	1.750408	0.469140
C	-4.665665	0.440910	0.383183
C	-3.332946	2.765319	1.113646
C	-5.345420	1.461810	1.034777
C	-4.689383	2.621123	1.396721
C	-1.551119	4.315267	1.018055
C	-0.496975	4.493778	1.898622
C	-1.400255	4.580616	-0.336286
C	0.721810	4.950218	1.417490
C	-0.174428	5.024142	-0.806056
C	0.888899	5.211311	0.066254
H	0.855887	-3.995908	-0.684602
H	0.756314	-1.428909	1.024586
H	-0.111142	-5.583760	1.871794
H	-1.301944	-4.355539	2.285634
H	-1.060725	-4.821849	0.602308
H	2.039842	-2.595672	2.649533
H	0.616384	-3.122315	3.538989
H	1.809711	-4.304736	3.013973
H	3.345354	-3.774674	0.700192
H	-3.259732	-1.358729	-0.775429
H	-1.586586	1.856313	0.247217
H	-5.188139	-0.461778	0.093736
H	-6.398384	1.353143	1.256422
H	-5.213538	3.422982	1.899512
H	-0.637476	4.284628	2.950987
H	-2.231123	4.442238	-1.016355
H	1.544831	5.095729	2.104389
H	-0.052979	5.227782	-1.861473
H	1.841773	5.561485	-0.306605

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	1.717633
F2	C18	1.333946
F3	C18	1.332989
F4	C18	1.332008
O5	C15	1.346887
O5	C17	1.420385
O6	C15	1.199792
O7	C23	1.355626
O7	C26	1.370210
N8	C20	1.148745
C9	C13	1.510401
C9	C10	1.489374
C9	C11	1.522380
C9	C12	1.508318
C10	C14	1.478089
C10	C11	1.508217
C10	H32	1.087599
C11	H33	1.083867
C11	C15	1.476826
C12	H35	1.091202
C12	H36	1.087206
C12	H34	1.091175
C13	H37	1.090547
C13	H39	1.091624
C13	H38	1.090436
C14	C16	1.326018
C14	H40	1.083564
C16	C18	1.500123
C17	C19	1.507081
C17	C20	1.468930
C17	H41	1.093663
C19	C21	1.391050
C19	C22	1.384795
C21	C23	1.387179
C21	H42	1.082677
C22	H43	1.082407
C22	C24	1.388841
C23	C25	1.393142
C24	C25	1.380360
C24	H44	1.081512
C25	H45	1.081903
C26	C27	1.385093
C26	C28	1.388312
C27	C29	1.387538
C27	H46	1.082107
C28	H47	1.082582
C28	C30	1.385659
C29	C31	1.386336
C29	H48	1.081835
C30	H49	1.081723
C30	C31	1.388028
C31	H50	1.081487

Total SCF energy

	Value	Units
Total Energy	-1928.16301670	Eh
Nuclear Repulsion	3155.02780990	Eh
Electronic Energy	-5083.19082660	Eh
One Electron Energy	-8917.32455503	Eh
Two Electron Energy	3834.13372843	Eh
Potential Energy	-3849.84705879	Eh
Kinetic Energy	1921.68404209	Eh
Virial Ratio	2.00337151
Dispersion correction	-0.024894893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.02642	31.48930	-0.53712
y	3.62296	-4.03735	-0.41438
z	23.16935	-21.12138	2.04798
μ [Debye]			5.48370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.1630167	Eh
Final Single Point Energy	-1928.1879116
Nuclear Repulsion	3155.0278099	Eh
Dispersion correction	-0.024894893	Eh

Report data

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