Cyfluthrin_CONF180_octanol

Title:	Cyfluthrin_CONF180_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455069
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_CONF180_octanol
Cl	-3.145468	5.734178	0.440405
Cl	-4.868276	5.312723	-1.833276
F	3.877674	-3.462652	1.843811
O	0.575191	0.897164	-1.278760
O	0.519452	2.034641	0.644310
O	2.458532	-3.957907	-0.447635
N	2.844913	0.616480	-3.660158
C	-2.531871	1.335083	0.562077
C	-2.328305	2.720913	0.025184
C	-1.513876	1.566340	-0.536838
C	-3.759950	0.552530	0.162103
C	-2.092960	1.058718	1.979202
C	-3.309302	3.371437	-0.851896
C	-0.062490	1.544879	-0.288668
C	-3.708425	4.633462	-0.756502
C	1.995130	0.838357	-1.199241
C	2.476038	-0.319720	-0.361938
C	2.454142	0.705022	-2.583899
C	2.188618	-1.625642	-0.750064
C	3.200868	-0.080388	0.794771
C	2.657694	-2.689083	-0.002789
C	3.669507	-1.142633	1.555877
C	3.405808	-2.428472	1.143064
C	1.890808	-4.893421	0.379476
C	0.996103	-4.562296	1.386911
C	2.229800	-6.216968	0.134385
C	0.456386	-5.575636	2.168151
C	1.675878	-7.217179	0.918180
C	0.792946	-6.902447	1.943101
H	-1.777098	3.381141	0.685313
H	-1.807329	1.205739	-1.516037
H	-3.604541	-0.511591	0.347446
H	-4.622125	0.869152	0.752006
H	-4.017101	0.663426	-0.890672
H	-1.311239	1.728807	2.328831
H	-2.946223	1.178069	2.649530
H	-1.733968	0.033066	2.083694
H	-3.745564	2.781598	-1.649287
H	2.405995	1.775253	-0.810846
H	1.619946	-1.831585	-1.649868
H	3.416947	0.933383	1.105309
H	4.247533	-0.971179	2.454548
H	0.711111	-3.533342	1.569811
H	2.925962	-6.457431	-0.659539
H	-0.236438	-5.317725	2.958727
H	1.946349	-8.248272	0.730174
H	0.370663	-7.684748	2.559756

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	1.720780
Cl2	C15	1.722235
F3	C23	1.335377
O4	C16	1.423379
O4	C14	1.344044
O5	C14	1.203732
O6	C21	1.359216
O6	C24	1.371718
N7	C18	1.148423
C8	C9	1.500073
C8	C10	1.515720
C8	C12	1.509061
C8	C11	1.510148
C9	H30	1.084205
C9	C13	1.467926
C9	C10	1.520593
C10	C14	1.472607
C10	H31	1.083964
C11	H32	1.091264
C11	H33	1.091596
C11	H34	1.089385
C12	H36	1.091624
C12	H37	1.091676
C12	H35	1.087358
C13	C15	1.327067
C13	H38	1.083544
C16	H39	1.094274
C16	C18	1.464837
C16	C17	1.507810
C17	C19	1.392366
C17	C20	1.385869
C19	H40	1.084181
C19	C21	1.381796
C20	H41	1.082061
C20	C22	1.388261
C21	C23	1.393044
C22	C23	1.375985
C22	H42	1.082183
C24	C26	1.388078
C24	C25	1.387468
C25	H43	1.083245
C25	C27	1.388700
C26	H44	1.082949
C26	C28	1.386213
C27	H45	1.082374
C27	C29	1.387209
C28	H46	1.082429
C28	C29	1.388916
C29	H47	1.081934

Solvation input


CPCM Dielectric	-0.03191967Eh
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	-2149.93904303	Eh
Nuclear Repulsion	2853.02784158	Eh
Electronic Energy	-5002.96688461	Eh
One Electron Energy	-8619.05809874	Eh
Two Electron Energy	3616.09121413	Eh
Potential Energy	-4293.40442220	Eh
Kinetic Energy	2143.46537917	Eh
Virial Ratio	2.00302019
Dispersion correction	-0.023188481	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.65264	-0.43573	-1.08837
y	-30.20713	29.42806	-0.77907
z	12.36312	-10.81967	1.54345
μ [Debye]			5.19283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93904303	Eh
Final Single Point Energy	-2149.96223151
CPCM Dielectric	-0.03191967	Eh
Nuclear Repulsion	2853.02784158	Eh
Dispersion correction	-0.023188481	Eh

Report data

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