Cyfluthrin_beta_CONF190_gas

Title:	Cyfluthrin_beta_CONF190_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455377
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_CONF190_gas
Cl	-3.886970	4.984168	-1.266001
Cl	-3.781038	6.551415	1.153453
F	2.157738	-4.668861	1.187484
O	0.808437	1.367125	0.631123
O	-0.669407	0.919936	-0.991855
O	1.040554	-3.919234	-1.201891
N	4.028364	2.088682	0.431580
C	-2.786440	1.435052	1.255429
C	-2.590912	2.710704	0.492596
C	-1.384519	1.968789	1.042943
C	-3.281521	0.228820	0.494688
C	-3.297229	1.478772	2.676690
C	-2.915719	4.026917	1.056383
C	-0.427952	1.359040	0.098983
C	-3.453492	5.044358	0.394403
C	1.848791	0.761687	-0.129609
C	1.980059	-0.700177	0.213793
C	3.065540	1.509888	0.193458
C	1.504583	-1.657371	-0.673236
C	2.522230	-1.094197	1.430747
C	1.566693	-3.003632	-0.352302
C	2.586862	-2.436840	1.762068
C	2.104398	-3.377149	0.874726
C	1.843563	-4.890152	-1.737877
C	3.222255	-4.769873	-1.830734
C	1.196198	-6.012693	-2.234476
C	3.951793	-5.795422	-2.415662
C	1.937969	-7.023307	-2.821279
C	3.319546	-6.923884	-2.911264
H	-2.720656	2.617491	-0.579594
H	-0.919575	2.399975	1.922150
H	-4.371798	0.205193	0.527850
H	-2.979941	0.227691	-0.548824
H	-2.917039	-0.692955	0.950861
H	-3.045660	0.552035	3.193845
H	-2.879585	2.296891	3.262097
H	-4.383143	1.583189	2.689001
H	-2.691157	4.201770	2.101227
H	1.659100	0.878698	-1.200823
H	1.064230	-1.367273	-1.618808
H	2.904519	-0.357864	2.126072
H	3.004544	-2.760023	2.705960
H	3.733515	-3.889456	-1.463027
H	0.119664	-6.086775	-2.155639
H	5.027529	-5.702418	-2.484324
H	1.430534	-7.898298	-3.205338
H	3.896361	-7.718186	-3.364879

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	1.717110
Cl2	C15	1.718914
F3	C23	1.330106
O4	C14	1.346067
O4	C16	1.423940
O5	C14	1.200433
O6	C24	1.369228
O6	C21	1.355342
N7	C18	1.148362
C8	C12	1.510894
C8	C11	1.509579
C8	C9	1.499144
C8	C10	1.515060
C9	C13	1.468255
C9	H30	1.084027
C9	C10	1.519442
C10	H31	1.084020
C10	C14	1.475762
C11	H34	1.091151
C11	H32	1.091037
C11	H33	1.086218
C12	H36	1.089241
C12	H37	1.090992
C12	H35	1.090678
C13	H38	1.082913
C13	C15	1.327631
C16	C17	1.507383
C16	H39	1.094154
C16	C18	1.464464
C17	C20	1.389309
C17	C19	1.388927
C19	H40	1.082670
C19	C21	1.385379
C20	H41	1.082501
C20	C22	1.384428
C21	C23	1.390769
C22	C23	1.379974
C22	H42	1.081590
C24	C26	1.387728
C24	C25	1.387040
C25	C27	1.387846
C25	H43	1.082464
C26	C28	1.384161
C26	H44	1.081956
C27	C29	1.385202
C27	H45	1.081930
C28	C29	1.388070
C28	H46	1.081943
C29	H47	1.081387

Total SCF energy

	Value	Units
Total Energy	-2149.91436725	Eh
Nuclear Repulsion	2832.46093332	Eh
Electronic Energy	-4982.37530057	Eh
One Electron Energy	-8577.98143999	Eh
Two Electron Energy	3595.60613942	Eh
Potential Energy	-4293.43834085	Eh
Kinetic Energy	2143.52397360	Eh
Virial Ratio	2.00298126
Dispersion correction	-0.023012969	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.80311	-5.50035	-0.69725
y	-30.59880	29.54355	-1.05526
z	2.78436	-2.13779	0.64657
μ [Debye]			3.61058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91436725	Eh
Final Single Point Energy	-2149.93738022
Nuclear Repulsion	2832.46093332	Eh
Dispersion correction	-0.023012969	Eh

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