Cyfluthrin_CONF131_octanol

Title:	Cyfluthrin_CONF131_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455043
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_CONF131_octanol
Cl	-5.337611	3.361715	-1.789414
Cl	-5.208587	5.664658	-0.057949
F	5.092714	-2.191756	-0.955021
O	-0.155943	0.868826	0.807554
O	-1.191614	0.295824	-1.091827
O	3.377337	-4.001543	-0.120709
N	0.300732	-0.697004	3.673252
C	-0.851824	3.359525	-1.723818
C	-2.244038	3.118088	-1.219987
C	-1.056653	2.598915	-0.427303
C	-0.224634	4.725895	-1.587502
C	-0.429144	2.644582	-2.983103
C	-3.050005	4.190400	-0.624264
C	-0.838449	1.147433	-0.320334
C	-4.351484	4.371865	-0.806217
C	0.160245	-0.481680	1.071511
C	1.485894	-0.906293	0.472264
C	0.226045	-0.586785	2.532448
C	1.773665	-2.266692	0.435690
C	2.410612	0.021202	0.021095
C	3.004104	-2.702802	-0.026569
C	3.631176	-0.414363	-0.479031
C	3.917257	-1.759249	-0.488901
C	2.937106	-4.932529	0.785257
C	2.836642	-4.664742	2.144720
C	2.654335	-6.195397	0.286185
C	2.426411	-5.675922	3.002075
C	2.259949	-7.199597	1.158126
C	2.135542	-6.943630	2.516504
H	-2.794913	2.358387	-1.763201
H	-0.805484	3.153955	0.469373
H	-0.450265	5.210821	-0.638556
H	0.861265	4.646438	-1.660288
H	-0.563285	5.384252	-2.389391
H	-0.964262	1.713824	-3.154729
H	-0.616137	3.289551	-3.843302
H	0.639777	2.424023	-2.964373
H	-2.549575	4.897058	0.026786
H	-0.636455	-1.153214	0.732984
H	1.036113	-2.983487	0.777895
H	2.206551	1.082515	0.048576
H	4.362904	0.295090	-0.842932
H	3.073800	-3.685684	2.541989
H	2.749461	-6.389309	-0.774939
H	2.340681	-5.467149	4.060690
H	2.043245	-8.185365	0.767253
H	1.817790	-7.726544	3.192345

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	1.720327
Cl2	C15	1.722163
F3	C23	1.336424
O4	C14	1.347430
O4	C16	1.411919
O5	C14	1.202150
O6	C24	1.371610
O6	C21	1.354582
N7	C18	1.148547
C8	C9	1.500132
C8	C11	1.509608
C8	C10	1.517048
C8	C12	1.508509
C9	C13	1.467761
C9	C10	1.519135
C9	H30	1.084293
C10	C14	1.471685
C10	H31	1.084059
C11	H34	1.091396
C11	H32	1.089294
C11	H33	1.091232
C12	H37	1.091599
C12	H35	1.087252
C12	H36	1.091281
C13	C15	1.326606
C13	H38	1.083357
C16	C18	1.466190
C16	H39	1.095577
C16	C17	1.515499
C17	C19	1.390984
C17	C20	1.385245
C19	C21	1.384867
C19	H40	1.083920
C20	H41	1.081102
C20	C22	1.389107
C21	C23	1.392082
C22	C23	1.375012
C22	H42	1.082208
C24	C26	1.387036
C24	C25	1.389224
C25	H43	1.082876
C25	C27	1.387744
C26	C28	1.387169
C26	H44	1.082883
C27	H45	1.082405
C27	C29	1.388333
C28	C29	1.387871
C28	H46	1.082350
C29	H47	1.081980

Solvation input


CPCM Dielectric	-0.03278040Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.93799234	Eh
Nuclear Repulsion	2821.57480493	Eh
Electronic Energy	-4971.51279727	Eh
One Electron Energy	-8556.00416356	Eh
Two Electron Energy	3584.49136630	Eh
Potential Energy	-4293.39632429	Eh
Kinetic Energy	2143.45833195	Eh
Virial Ratio	2.00302299
Dispersion correction	-0.023210253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.57434	-20.06572	0.50862
y	-11.17209	12.03006	0.85797
z	-1.72453	0.98677	-0.73776
μ [Debye]			3.15337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93799234	Eh
Final Single Point Energy	-2149.96120259
CPCM Dielectric	-0.0327804	Eh
Nuclear Repulsion	2821.57480493	Eh
Dispersion correction	-0.023210253	Eh

Report data

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