Cyfluthrin_CONF321_octanol

Title:	Cyfluthrin_CONF321_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455125
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_CONF321_octanol
Cl	-2.619129	3.827522	1.265595
Cl	-4.529853	5.433145	-0.190469
F	4.194130	-3.261574	-1.932911
O	0.602734	1.472024	0.003309
O	-1.017336	-0.017014	0.402463
O	2.289925	-3.977419	-0.263935
N	3.122703	2.534072	1.847303
C	-2.239471	1.225757	-2.215135
C	-2.923349	1.776518	-1.012694
C	-1.413507	1.820816	-1.080710
C	-2.245131	2.036615	-3.487695
C	-2.262706	-0.263138	-2.454154
C	-3.687032	3.042550	-1.063486
C	-0.636618	0.978116	-0.159743
C	-3.620432	3.974532	-0.124168
C	1.482340	0.752409	0.863957
C	2.229739	-0.321730	0.114850
C	2.397839	1.759837	1.406230
C	1.895750	-1.654299	0.326648
C	3.211841	0.019532	-0.805649
C	2.561914	-2.654983	-0.365320
C	3.876488	-0.975235	-1.504488
C	3.551447	-2.293147	-1.273232
C	1.689831	-4.478915	0.865135
C	2.227103	-4.263438	2.126939
C	0.562194	-5.264750	0.691516
C	1.613134	-4.844258	3.226786
C	-0.033479	-5.850982	1.799844
C	0.484196	-5.638030	3.069327
H	-3.323377	1.037241	-0.322804
H	-0.966181	2.783267	-1.300900
H	-1.398707	1.762755	-4.119759
H	-3.157381	1.846851	-4.057300
H	-2.185010	3.110033	-3.304174
H	-2.383727	-0.844961	-1.542988
H	-3.099905	-0.511364	-3.109980
H	-1.347656	-0.594172	-2.949260
H	-4.356704	3.211642	-1.899133
H	0.938918	0.320371	1.710180
H	1.116206	-1.908148	1.033828
H	3.476740	1.054517	-0.981882
H	4.652468	-0.730479	-2.217872
H	3.114818	-3.656101	2.253802
H	0.160751	-5.423330	-0.301280
H	2.026891	-4.678626	4.212965
H	-0.910771	-6.470499	1.666889
H	0.014197	-6.091359	3.932113

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	1.719204
Cl2	C15	1.720173
F3	C23	1.336439
O4	C16	1.425576
O4	C14	1.344070
O5	C14	1.204701
O6	C24	1.373466
O6	C21	1.353918
N7	C18	1.148657
C8	C12	1.508137
C8	C10	1.524215
C8	C11	1.508951
C8	C9	1.488923
C9	C10	1.512022
C9	C13	1.479401
C9	H30	1.087429
C10	H31	1.083926
C10	C14	1.470333
C11	H32	1.091301
C11	H34	1.090652
C11	H33	1.092090
C12	H37	1.091801
C12	H36	1.092074
C12	H35	1.087836
C13	C15	1.324894
C13	H38	1.084140
C16	C17	1.507827
C16	H39	1.094558
C16	C18	1.465302
C17	C19	1.390017
C17	C20	1.388633
C19	H40	1.082697
C19	C21	1.387070
C20	H41	1.082785
C20	C22	1.385530
C21	C23	1.390829
C22	H42	1.082112
C22	C23	1.376962
C24	C25	1.388251
C24	C26	1.385368
C25	H43	1.083047
C25	C27	1.387074
C26	H44	1.082565
C26	C28	1.388123
C27	H45	1.082210
C27	C29	1.389017
C28	H46	1.082183
C28	C29	1.387416
C29	H47	1.082038

Solvation input


CPCM Dielectric	-0.03009536Eh
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	-2149.93711162	Eh
Nuclear Repulsion	2920.76726630	Eh
Electronic Energy	-5070.70437792	Eh
One Electron Energy	-8754.99614443	Eh
Two Electron Energy	3684.29176651	Eh
Potential Energy	-4293.41198600	Eh
Kinetic Energy	2143.47487438	Eh
Virial Ratio	2.00301484
Dispersion correction	-0.024310277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.31170	-0.05733	-1.36903
y	-23.99101	23.14326	-0.84775
z	-10.40702	9.22857	-1.17845
μ [Debye]			5.07194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93711162	Eh
Final Single Point Energy	-2149.9614219
CPCM Dielectric	-0.03009536	Eh
Nuclear Repulsion	2920.7672663	Eh
Dispersion correction	-0.024310277	Eh

Report data

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