Cyhalothrin_gamma_CONF142_gas

Title:	Cyhalothrin_gamma_CONF142_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456115
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_CONF142_gas
Cl	-4.036720	4.153862	-1.833413
F	-2.088489	5.674078	-3.601020
F	-2.994937	4.012130	-4.612750
F	-0.902529	3.948306	-4.106564
O	-0.233369	-0.933937	-0.375947
O	0.641761	0.908996	-1.289282
O	2.912255	-2.907764	3.393019
N	-0.061882	-4.125525	-1.256145
C	-1.107169	2.386585	0.825737
C	-1.989376	2.306295	-0.386609
C	-1.292309	1.053969	0.132300
C	0.204988	3.129272	0.774146
C	-1.807933	2.520432	2.157414
C	-1.638808	2.930626	-1.667733
C	-0.193578	0.390816	-0.597477
C	-2.451752	3.721817	-2.358905
C	0.846971	-1.702077	-0.899075
C	-2.102253	4.341701	-3.679148
C	2.019234	-1.702981	0.050769
C	0.319376	-3.054223	-1.095508
C	1.891659	-2.332765	1.283413
C	3.193603	-1.051282	-0.292138
C	2.962819	-2.333933	2.164317
C	4.252621	-1.045041	0.604868
C	4.146996	-1.687625	1.824695
C	2.135498	-4.010462	3.622803
C	2.064763	-5.069398	2.726333
C	1.455310	-4.061241	4.830146
C	1.291273	-6.174996	3.043335
C	0.697816	-5.180425	5.140416
C	0.605732	-6.237399	4.247699
H	-3.051792	2.308314	-0.172935
H	-1.949599	0.356644	0.637641
H	0.028729	4.184304	0.988167
H	0.884332	2.746434	1.537159
H	0.716114	3.065506	-0.181041
H	-2.010325	3.569401	2.378204
H	-2.759600	1.988526	2.177598
H	-1.186789	2.122117	2.961208
H	-0.660621	2.733984	-2.085417
H	1.157327	-1.316981	-1.874995
H	0.965975	-2.830452	1.546823
H	3.280199	-0.546592	-1.244889
H	5.174181	-0.541228	0.346629
H	4.974271	-1.695964	2.522089
H	2.603089	-5.037646	1.787925
H	1.528076	-3.230283	5.519418
H	1.229790	-6.994545	2.339979
H	0.170601	-5.219893	6.084353
H	0.005709	-7.104264	4.488303

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	1.724798
F2	C18	1.334737
F3	C18	1.333085
F4	C18	1.332960
O5	C15	1.343737
O5	C17	1.425074
O6	C15	1.202038
O7	C26	1.368245
O7	C23	1.357036
N8	C20	1.148412
C9	C12	1.508642
C9	C13	1.510744
C9	C11	1.513604
C9	C10	1.501505
C10	C11	1.524300
C10	H32	1.083692
C10	C14	1.467640
C11	H33	1.083357
C11	C15	1.476332
C12	H34	1.090855
C12	H36	1.085218
C12	H35	1.090991
C13	H37	1.090893
C13	H39	1.091128
C13	H38	1.090413
C14	H40	1.081655
C14	C16	1.328375
C16	C18	1.499816
C17	C19	1.508776
C17	H41	1.094093
C17	C20	1.464664
C19	C22	1.386160
C19	C21	1.390077
C21	H42	1.083498
C21	C23	1.386859
C22	H43	1.081640
C22	C24	1.387868
C23	C25	1.391162
C24	H44	1.081567
C24	C25	1.382769
C25	H45	1.082041
C26	C28	1.386691
C26	C27	1.389247
C27	C29	1.386046
C27	H46	1.082318
C28	H47	1.082073
C28	C30	1.386592
C29	C31	1.387211
C29	H48	1.081735
C30	C31	1.386585
C30	H49	1.081911
C31	H50	1.081375

Total SCF energy

	Value	Units
Total Energy	-1928.16469676	Eh
Nuclear Repulsion	3084.14694545	Eh
Electronic Energy	-5012.31164221	Eh
One Electron Energy	-8775.18248805	Eh
Two Electron Energy	3762.87084583	Eh
Potential Energy	-3849.83474276	Eh
Kinetic Energy	1921.67004600	Eh
Virial Ratio	2.00337969
Dispersion correction	-0.024606157	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.64512	-21.05846	0.58665
y	-29.48197	29.68187	0.19990
z	41.48567	-39.79666	1.68901
μ [Debye]			4.57303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16469676	Eh
Final Single Point Energy	-1928.18930292
Nuclear Repulsion	3084.14694545	Eh
Dispersion correction	-0.024606157	Eh

Report data

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