Cyfluthrin_beta_CONF6_gas

Title:	Cyfluthrin_beta_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455443
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_beta_CONF6_gas
Cl	-3.605039	-0.062385	2.290697
Cl	-4.910241	-0.945153	-0.127224
F	4.129448	-3.103032	0.942065
O	1.457299	2.123818	-1.281390
O	1.122274	2.033408	0.927000
O	2.221582	-2.865769	-0.949738
N	3.899239	3.997533	0.196846
C	-1.725896	3.103699	0.133537
C	-1.791065	1.626245	0.387923
C	-0.750132	2.174926	-0.564053
C	-1.269870	3.998659	1.259609
C	-2.769213	3.745573	-0.749359
C	-2.871846	0.786580	-0.151544
C	0.673561	2.102732	-0.180318
C	-3.688114	0.036554	0.576959
C	2.851747	1.971355	-1.080302
C	3.220721	0.623263	-0.497957
C	3.411290	3.100146	-0.328061
C	2.565263	-0.497271	-0.988810
C	4.204757	0.472436	0.467609
C	2.861036	-1.757923	-0.497796
C	4.530472	-0.789626	0.939700
C	3.850049	-1.892649	0.466863
C	0.865161	-2.943539	-0.778215
C	0.167678	-3.732479	-1.681700
C	0.200884	-2.299904	0.258352
C	-1.203854	-3.875576	-1.545335
C	-1.171939	-2.454149	0.380014
C	-1.882299	-3.235391	-0.518286
H	-1.400270	1.319590	1.352045
H	-0.935044	2.026986	-1.622336
H	-0.786136	4.895822	0.869626
H	-2.136279	4.316554	1.841879
H	-0.574042	3.511610	1.937746
H	-2.399984	4.692932	-1.144272
H	-3.053415	3.125850	-1.599229
H	-3.674707	3.952754	-0.177083
H	-3.019497	0.760767	-1.224125
H	3.265647	2.046298	-2.090238
H	1.796245	-0.408133	-1.746684
H	4.718032	1.334233	0.872242
H	5.291733	-0.917196	1.697218
H	0.702419	-4.229941	-2.480013
H	0.737528	-1.688259	0.972182
H	-1.745151	-4.490259	-2.252459
H	-1.684262	-1.964134	1.196679
H	-2.953219	-3.343389	-0.416925

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	1.718601
Cl2	C15	1.718493
F3	C23	1.330003
O4	C16	1.417098
O4	C14	1.351684
O5	C14	1.196788
O6	C24	1.369433
O6	C21	1.356641
N7	C18	1.148445
C8	C11	1.508957
C8	C9	1.500610
C8	C10	1.517026
C8	C12	1.509973
C9	H30	1.084569
C9	C10	1.513556
C9	C13	1.471105
C10	H31	1.084455
C10	C14	1.476268
C11	H34	1.086859
C11	H32	1.091323
C11	H33	1.091220
C12	H37	1.091028
C12	H35	1.090768
C12	H36	1.089544
C13	C15	1.326480
C13	H38	1.083004
C16	C18	1.467353
C16	H39	1.094029
C16	C17	1.514140
C17	C19	1.387861
C17	C20	1.386865
C19	H40	1.083378
C19	C21	1.384854
C20	H41	1.081607
C20	C22	1.386276
C21	C23	1.388116
C22	H42	1.081492
C22	C23	1.379569
C24	C26	1.389245
C24	C25	1.387514
C25	H43	1.081998
C25	C27	1.385703
C26	H44	1.082428
C26	C28	1.386808
C27	C29	1.387427
C27	H45	1.082064
C28	H46	1.081449
C28	C29	1.386324
C29	H47	1.081114

Total SCF energy

	Value	Units
Total Energy	-2149.91044046	Eh
Nuclear Repulsion	3084.21797866	Eh
Electronic Energy	-5234.12841912	Eh
One Electron Energy	-9081.58229989	Eh
Two Electron Energy	3847.45388077	Eh
Potential Energy	-4293.44563994	Eh
Kinetic Energy	2143.53519948	Eh
Virial Ratio	2.00297417
Dispersion correction	-0.028551780	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.39139	-0.52876	-0.92015
y	18.28030	-18.12195	0.15835
z	-8.05451	6.88463	-1.16988
μ [Debye]			3.80453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91044046	Eh
Final Single Point Energy	-2149.93899224
Nuclear Repulsion	3084.21797866	Eh
Dispersion correction	-0.028551780	Eh

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