Cyfluthrin_CONF1_octanol

Title:	Cyfluthrin_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455020
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_CONF1_octanol
Cl	-2.223637	-0.484646	-2.160150
Cl	-4.602217	-1.156241	-0.675025
F	4.195013	-3.068790	0.478864
O	0.929431	2.258712	-0.104387
O	1.126068	1.946530	2.097349
O	1.647924	-2.700830	-0.259873
N	2.848555	3.011118	-2.671300
C	-1.933372	3.179425	0.585457
C	-1.896765	1.828290	-0.063198
C	-1.047315	2.095945	1.171100
C	-3.113258	3.579512	1.438817
C	-1.342187	4.345290	-0.169878
C	-3.011375	0.877205	0.029964
C	0.426029	2.096536	1.129409
C	-3.236731	-0.118542	-0.818272
C	2.334987	2.166756	-0.252433
C	2.845602	0.751370	-0.083767
C	2.603356	2.647182	-1.610061
C	2.003258	-0.323087	-0.323083
C	4.156852	0.536349	0.315836
C	2.449196	-1.615446	-0.099235
C	4.627473	-0.757378	0.479020
C	3.766911	-1.817999	0.285732
C	0.392710	-2.682551	0.298207
C	0.099654	-1.983162	1.463064
C	-0.582625	-3.432859	-0.342125
C	-1.189438	-2.034885	1.974833
C	-1.863628	-3.480359	0.187260
C	-2.175671	-2.778617	1.343549
H	-1.343567	1.793538	-0.993901
H	-1.411021	1.675390	2.101844
H	-3.941298	3.919748	0.814033
H	-3.479956	2.773556	2.073231
H	-2.834668	4.404195	2.097022
H	-0.889287	5.064028	0.515729
H	-0.592191	4.055906	-0.902234
H	-2.135462	4.864482	-0.710714
H	-3.715490	0.988387	0.845720
H	2.854166	2.835497	0.442967
H	0.984354	-0.172513	-0.658376
H	4.816353	1.373194	0.506984
H	5.648394	-0.940978	0.787228
H	0.854769	-1.400913	1.975738
H	-0.340152	-3.971267	-1.249887
H	-1.417722	-1.485748	2.879396
H	-2.623209	-4.063586	-0.316615
H	-3.178317	-2.808794	1.747711

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	1.720764
Cl2	C15	1.721015
F3	C23	1.336057
O4	C16	1.416320
O4	C14	1.342374
O5	C14	1.203937
O6	C24	1.373808
O6	C21	1.358639
N7	C18	1.148390
C8	C11	1.510107
C8	C10	1.517236
C8	C9	1.499220
C8	C12	1.509726
C9	H30	1.083256
C9	C10	1.522070
C9	C13	1.468195
C10	H31	1.084174
C10	C14	1.473934
C11	H34	1.091306
C11	H32	1.091680
C11	H33	1.089272
C12	H36	1.087466
C12	H35	1.091677
C12	H37	1.091489
C13	C15	1.327329
C13	H38	1.083327
C16	C17	1.514098
C16	C18	1.464918
C16	H39	1.095601
C17	C19	1.386100
C17	C20	1.387549
C19	H40	1.083171
C19	C21	1.385338
C20	H41	1.082492
C20	C22	1.386305
C21	C23	1.387660
C22	H42	1.082119
C22	C23	1.379436
C24	C25	1.389935
C24	C26	1.387179
C25	H43	1.082611
C25	C27	1.387927
C26	H44	1.082917
C26	C28	1.386893
C27	C29	1.387196
C27	H45	1.082543
C28	C29	1.388098
C28	H46	1.082131
C29	H47	1.081460

Solvation input


CPCM Dielectric	-0.03318013Eh
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	-2149.93495635	Eh
Nuclear Repulsion	3165.73527790	Eh
Electronic Energy	-5315.67023425	Eh
One Electron Energy	-9244.57539474	Eh
Two Electron Energy	3928.90516049	Eh
Potential Energy	-4293.40194730	Eh
Kinetic Energy	2143.46699095	Eh
Virial Ratio	2.00301753
Dispersion correction	-0.031217224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.86897	4.66991	-1.19907
y	22.64178	-21.27452	1.36726
z	14.76416	-13.19578	1.56839
μ [Debye]			6.10402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93495635	Eh
Final Single Point Energy	-2149.96617357
CPCM Dielectric	-0.03318013	Eh
Nuclear Repulsion	3165.7352779	Eh
Dispersion correction	-0.031217224	Eh

Report data

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