Cyhalothrin_CONF137_gas

Title:	Cyhalothrin_CONF137_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455714
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_CONF137_gas
Cl	1.412465	0.095427	-1.510552
F	4.544379	-1.289820	0.318838
F	3.840094	0.732946	0.091162
F	4.420951	-0.401751	-1.638741
O	-2.244026	-2.229908	0.163217
O	-1.851729	-1.966269	2.352557
O	-1.544681	3.021946	1.355988
N	-5.174360	-2.287636	-1.375442
C	0.189472	-4.048823	0.028355
C	0.592711	-2.629000	-0.235552
C	-0.183149	-2.985572	1.031876
C	-0.829477	-4.681814	-0.890274
C	1.223789	-5.042273	0.508233
C	1.961809	-2.126923	-0.098243
C	-1.500813	-2.359999	1.275855
C	2.407242	-0.981541	-0.602515
C	-3.341007	-1.317345	0.210640
C	3.813925	-0.485532	-0.454793
C	-2.859387	0.044026	-0.225412
C	-4.363330	-1.866411	-0.679972
C	-2.448468	0.947873	0.745047
C	-2.712914	0.348746	-1.572742
C	-1.892473	2.161331	0.364772
C	-2.164152	1.566734	-1.939493
C	-1.749307	2.476825	-0.981283
C	-0.396072	3.757050	1.239500
C	-0.443088	5.083252	1.640299
C	0.791061	3.193577	0.789105
C	0.711129	5.850464	1.589106
C	1.934038	3.975175	0.733172
C	1.900673	5.304171	1.130788
H	-0.002247	-2.124282	-0.987168
H	0.396735	-3.005687	1.947426
H	-0.311691	-5.210468	-1.691917
H	-1.433413	-5.412757	-0.350617
H	-1.503586	-3.966676	-1.351749
H	1.917652	-4.627056	1.238841
H	0.732704	-5.891591	0.984499
H	1.807967	-5.424132	-0.330316
H	2.665655	-2.722510	0.469580
H	-3.759939	-1.273017	1.219892
H	-2.544864	0.715123	1.798123
H	-3.035248	-0.349302	-2.334701
H	-2.062409	1.815661	-2.987156
H	-1.324546	3.426635	-1.278871
H	-1.375604	5.503368	1.993652
H	0.829088	2.155573	0.485482
H	0.674960	6.885091	1.903655
H	2.856731	3.532093	0.382783
H	2.796739	5.908202	1.088104

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	1.724521
F2	C18	1.333772
F3	C18	1.335455
F4	C18	1.333129
O5	C15	1.344341
O5	C17	1.427721
O6	C15	1.198938
O7	C26	1.368667
O7	C23	1.357986
N8	C20	1.148424
C9	C11	1.508775
C9	C10	1.499382
C9	C13	1.512295
C9	C12	1.510898
C10	C11	1.528226
C10	H32	1.083348
C10	C14	1.464706
C11	H33	1.083929
C11	C15	1.478887
C12	H35	1.090984
C12	H36	1.085728
C12	H34	1.090967
C13	H37	1.089789
C13	H38	1.090566
C13	H39	1.090983
C14	C16	1.328383
C14	H40	1.082842
C16	C18	1.498867
C17	C19	1.508453
C17	H41	1.093645
C17	C20	1.462808
C19	C21	1.388375
C19	C22	1.389103
C21	H42	1.082790
C21	C23	1.387883
C22	C24	1.385331
C22	H43	1.082475
C23	C25	1.389927
C24	H44	1.081626
C24	C25	1.385110
C25	H45	1.082183
C26	C27	1.386240
C26	C28	1.389116
C27	H46	1.082101
C27	C29	1.386886
C28	C30	1.385792
C28	H47	1.082167
C29	H48	1.081990
C29	C31	1.386905
C30	C31	1.387603
C30	H49	1.081876
C31	H50	1.081485

Total SCF energy

	Value	Units
Total Energy	-1928.16158139	Eh
Nuclear Repulsion	3304.65165200	Eh
Electronic Energy	-5232.81323339	Eh
One Electron Energy	-9215.79711248	Eh
Two Electron Energy	3982.98387909	Eh
Potential Energy	-3849.83629546	Eh
Kinetic Energy	1921.67471407	Eh
Virial Ratio	2.00337563
Dispersion correction	-0.028688090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.85747	17.90998	1.05251
y	-8.66655	8.36968	-0.29687
z	4.93323	-5.00262	-0.06939
μ [Debye]			2.78524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16158139	Eh
Final Single Point Energy	-1928.19026948
Nuclear Repulsion	3304.651652	Eh
Dispersion correction	-0.028688090	Eh

Report data

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