Cyfluthrin_CONF3_water

Title:	Cyfluthrin_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455257
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_CONF3_water
Cl	-1.650420	-0.336539	2.028546
Cl	-4.421951	-0.990597	1.569064
F	4.232645	-3.206477	-0.711527
O	0.895329	2.024693	-0.131359
O	0.630065	3.282126	1.701803
O	1.688730	-2.887822	-0.060964
N	3.242186	3.690258	-1.775863
C	-1.988196	2.975465	-0.765950
C	-1.898492	1.534643	-0.397324
C	-1.294832	2.564925	0.529357
C	-3.302296	3.692478	-0.576692
C	-1.195991	3.486486	-1.943301
C	-3.081449	0.767828	0.052263
C	0.150705	2.678244	0.774506
C	-3.055166	-0.071605	1.076635
C	2.301025	2.011868	-0.002134
C	2.820021	0.604624	-0.222984
C	2.834815	2.947423	-0.998138
C	1.970919	-0.478791	-0.043778
C	4.155170	0.399357	-0.543547
C	2.445078	-1.770006	-0.224291
C	4.640035	-0.890279	-0.697625
C	3.782232	-1.957383	-0.548319
C	0.332633	-2.843902	-0.307159
C	-0.492366	-3.492625	0.596677
C	-0.189346	-2.227251	-1.436939
C	-1.861811	-3.516607	0.371259
C	-1.561169	-2.248540	-1.641783
C	-2.402109	-2.890064	-0.741761
H	-1.188327	0.945639	-0.973092
H	-1.862507	2.797016	1.423244
H	-3.943261	3.547320	-1.448153
H	-3.846736	3.344381	0.301397
H	-3.137807	4.764661	-0.460758
H	-0.890611	4.521918	-1.784639
H	-0.306003	2.898754	-2.157119
H	-1.821428	3.462616	-2.837227
H	-4.007132	0.867003	-0.502818
H	2.613051	2.370612	0.983961
H	0.936594	-0.330996	0.235691
H	4.833025	1.233094	-0.674701
H	5.678124	-1.064717	-0.947699
H	-0.068701	-3.969718	1.471182
H	0.456763	-1.734410	-2.152402
H	-2.507212	-4.018336	1.079914
H	-1.971161	-1.761967	-2.517028
H	-3.470743	-2.898848	-0.907479

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	1.717450
Cl2	C15	1.719050
F3	C23	1.337813
O4	C16	1.411682
O4	C14	1.342455
O5	C14	1.205960
O6	C21	1.359504
O6	C24	1.378963
N7	C18	1.150048
C8	C11	1.508902
C8	C12	1.508273
C8	C9	1.489933
C8	C10	1.525489
C9	H30	1.087552
C9	C10	1.511497
C9	C13	1.479703
C10	H31	1.084046
C10	C14	1.470550
C11	H34	1.090905
C11	H33	1.090242
C11	H32	1.091490
C12	H37	1.091258
C12	H35	1.091123
C12	H36	1.087762
C13	C15	1.324642
C13	H38	1.083900
C16	C17	1.516070
C16	H39	1.094733
C16	C18	1.467044
C17	C20	1.388351
C17	C19	1.388120
C19	H40	1.081561
C19	C21	1.387317
C20	H41	1.082500
C20	C22	1.386360
C21	C23	1.388555
C22	C23	1.377254
C22	H42	1.081940
C24	C25	1.385058
C24	C26	1.388929
C25	H43	1.082529
C25	C27	1.388081
C26	H44	1.082699
C26	C28	1.387196
C27	H45	1.081881
C27	C29	1.386828
C28	C29	1.388803
C28	H46	1.082082
C29	H47	1.081443

Solvation input


CPCM Dielectric	-0.03608888Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.91952904	Eh
Nuclear Repulsion	3168.23379598	Eh
Electronic Energy	-5318.15332502	Eh
One Electron Energy	-9248.92574691	Eh
Two Electron Energy	3930.77242188	Eh
Potential Energy	-4293.37996722	Eh
Kinetic Energy	2143.46043817	Eh
Virial Ratio	2.00301339
Dispersion correction	-0.031765113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.84355	7.06969	-1.77386
y	18.46238	-18.59513	-0.13276
z	-15.56603	14.98388	-0.58215
μ [Debye]			4.75737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91952904	Eh
Final Single Point Energy	-2149.95129416
CPCM Dielectric	-0.03608888	Eh
Nuclear Repulsion	3168.23379598	Eh
Dispersion correction	-0.031765113	Eh

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