Cyfluthrin_beta_CONF71_gas

Title:	Cyfluthrin_beta_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455452
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_CONF71_gas
Cl	-3.110839	5.780918	1.121336
Cl	-5.650599	4.452186	1.448980
F	4.170307	-2.125536	-2.889327
O	0.003494	0.253054	1.042183
O	0.700421	2.313755	0.506670
O	2.308212	-3.655482	-1.777789
N	1.053868	-1.828051	3.400025
C	-1.837504	2.259934	-1.328535
C	-2.152066	3.025540	-0.077253
C	-1.545418	1.638671	0.023904
C	-0.717548	2.769228	-2.203532
C	-2.952195	1.617585	-2.119621
C	-3.528616	3.221862	0.395266
C	-0.168395	1.485676	0.530713
C	-4.020832	4.339791	0.914533
C	1.318874	-0.088416	1.469101
C	2.120149	-0.651962	0.323868
C	1.153370	-1.062721	2.549844
C	1.839861	-1.927351	-0.155131
C	3.088221	0.126060	-0.291990
C	2.538202	-2.437656	-1.236780
C	3.782001	-0.371479	-1.385074
C	3.505923	-1.640492	-1.844415
C	1.982875	-4.711686	-0.967497
C	0.993831	-5.572187	-1.416740
C	2.645526	-4.954614	0.228183
C	0.667306	-6.687905	-0.660800
C	2.299750	-6.067058	0.979184
C	1.312377	-6.937047	0.540866
H	-1.462572	3.832954	0.141192
H	-2.215922	0.838056	0.314735
H	-1.126995	3.445618	-2.955343
H	0.045046	3.310696	-1.650590
H	-0.231896	1.945661	-2.729915
H	-3.425233	2.348693	-2.776824
H	-2.555609	0.815338	-2.743346
H	-3.730970	1.184042	-1.493676
H	-4.213499	2.385604	0.328209
H	1.827728	0.787157	1.883288
H	1.082190	-2.537622	0.322509
H	3.297165	1.124232	0.067590
H	4.542039	0.219074	-1.878269
H	0.492485	-5.368707	-2.353686
H	3.424444	-4.287826	0.574799
H	-0.103499	-7.360573	-1.012648
H	2.811711	-6.253129	1.913747
H	1.049096	-7.803289	1.132200

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	1.716887
Cl2	C15	1.718839
F3	C23	1.329855
O4	C14	1.345550
O4	C16	1.424460
O5	C14	1.200472
O6	C21	1.352289
O6	C24	1.370396
N7	C18	1.148233
C8	C9	1.500269
C8	C11	1.509736
C8	C12	1.510287
C8	C10	1.516698
C9	H30	1.083991
C9	C13	1.468573
C9	C10	1.517122
C10	C14	1.475281
C10	H31	1.084040
C11	H32	1.091041
C11	H33	1.086500
C11	H34	1.091421
C12	H36	1.090832
C12	H37	1.089154
C12	H35	1.090963
C13	C15	1.327283
C13	H38	1.083000
C16	H39	1.094126
C16	C17	1.507045
C16	C18	1.464468
C17	C20	1.386277
C17	C19	1.390906
C19	H40	1.083806
C19	C21	1.384939
C20	H41	1.081343
C20	C22	1.386978
C21	C23	1.393260
C22	C23	1.377537
C22	H42	1.081504
C24	C25	1.385817
C24	C26	1.388442
C25	H43	1.081952
C25	C27	1.386683
C26	C28	1.386036
C26	H44	1.082341
C27	H45	1.081859
C27	C29	1.386430
C28	H46	1.081728
C28	C29	1.387050
C29	H47	1.081373

Total SCF energy

	Value	Units
Total Energy	-2149.91433905	Eh
Nuclear Repulsion	2861.33403843	Eh
Electronic Energy	-5011.24837747	Eh
One Electron Energy	-8635.83276239	Eh
Two Electron Energy	3624.58438491	Eh
Potential Energy	-4293.44301595	Eh
Kinetic Energy	2143.52867690	Eh
Virial Ratio	2.00297904
Dispersion correction	-0.023469577	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.12346	-8.32770	-0.20424
y	-22.34479	22.26234	-0.08245
z	-12.82378	11.80264	-1.02113
μ [Debye]			2.65521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91433905	Eh
Final Single Point Energy	-2149.93780862
Nuclear Repulsion	2861.33403843	Eh
Dispersion correction	-0.023469577	Eh

Report data

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