Cyfluthrin_CONF275_gas

Title:	Cyfluthrin_CONF275_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454946
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF275_gas
Cl	-2.906014	3.218031	-2.523894
Cl	-5.352918	4.391972	-1.543824
F	4.485762	-1.822806	2.500900
O	-0.105648	0.656198	-0.900712
O	0.861596	2.636574	-0.514738
O	2.260645	-3.162773	1.932870
N	0.436343	-1.644606	-3.218830
C	-1.463752	2.927655	1.569859
C	-1.799238	3.679081	0.325448
C	-1.381369	2.232256	0.219536
C	-2.589585	2.458543	2.460318
C	-0.214218	3.296570	2.331575
C	-3.189330	4.067320	-0.000937
C	-0.090689	1.911086	-0.416390
C	-3.740936	3.913860	-1.197304
C	1.106422	0.186109	-1.479427
C	2.034990	-0.365657	-0.427955
C	0.715179	-0.839423	-2.448829
C	1.706814	-1.543639	0.233315
C	3.184272	0.328543	-0.081628
C	2.535526	-2.043669	1.223519
C	4.015822	-0.160239	0.914548
C	3.690165	-1.338545	1.551572
C	1.812009	-4.286556	1.292588
C	0.931921	-5.093477	1.997895
C	2.240175	-4.647060	0.021955
C	0.476691	-6.269768	1.424293
C	1.766736	-5.821566	-0.542793
C	0.886457	-6.637379	0.151298
H	-1.040939	4.384896	-0.005412
H	-2.167426	1.511962	0.025595
H	-2.275051	1.596252	3.049556
H	-2.879847	3.245843	3.158825
H	-3.477448	2.168410	1.898104
H	0.186838	2.431687	2.862447
H	0.572272	3.693691	1.695220
H	-0.454762	4.056915	3.076595
H	-3.791221	4.530906	0.771934
H	1.606708	0.989742	-2.028497
H	0.807074	-2.088491	-0.028871
H	3.430533	1.257319	-0.577627
H	4.918349	0.365553	1.195146
H	0.614327	-4.798502	2.989243
H	2.934274	-4.025503	-0.528541
H	-0.209074	-6.898312	1.976588
H	2.095692	-6.098122	-1.535484
H	0.522964	-7.551774	-0.296914

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	C15	1.714968
Cl2	C15	1.716727
F3	C23	1.329927
O4	C14	1.345190
O4	C16	1.423028
O5	C14	1.201188
O6	C24	1.368986
O6	C21	1.353193
N7	C18	1.148465
C8	C11	1.510127
C8	C9	1.491895
C8	C12	1.509187
C8	C10	1.521098
C9	C13	1.479734
C9	H30	1.087502
C9	C10	1.509680
C10	C14	1.474248
C10	H31	1.083661
C11	H33	1.091790
C11	H34	1.090212
C11	H32	1.090724
C12	H36	1.086839
C12	H37	1.091348
C12	H35	1.091189
C13	C15	1.326316
C13	H38	1.083750
C16	C17	1.507408
C16	H39	1.094345
C16	C18	1.464420
C17	C20	1.386616
C17	C19	1.390187
C19	C21	1.384665
C19	H40	1.084037
C20	C22	1.386633
C20	H41	1.081335
C21	C23	1.392124
C22	C23	1.378498
C22	H42	1.081549
C24	C25	1.386771
C24	C26	1.388451
C25	H43	1.081964
C25	C27	1.385610
C26	H44	1.082198
C26	C28	1.386560
C27	H45	1.081837
C27	C29	1.386925
C28	C29	1.386436
C28	H46	1.081726
C29	H47	1.081267

Total SCF energy

	Value	Units
Total Energy	-2149.91276067	Eh
Nuclear Repulsion	2918.49820878	Eh
Electronic Energy	-5068.41096944	Eh
One Electron Energy	-8750.40481226	Eh
Two Electron Energy	3681.99384281	Eh
Potential Energy	-4293.45239985	Eh
Kinetic Energy	2143.53963919	Eh
Virial Ratio	2.00297318
Dispersion correction	-0.024543968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.28488	-8.41889	-0.13400
y	-11.04243	11.68043	0.63799
z	19.92340	-18.72974	1.19366
μ [Debye]			3.45705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91276067	Eh
Final Single Point Energy	-2149.93730463
Nuclear Repulsion	2918.49820878	Eh
Dispersion correction	-0.024543968	Eh

Report data

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