Cyfluthrin_CONF182_water

Title:	Cyfluthrin_CONF182_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455221
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_CONF182_water
Cl	-4.148050	4.257750	1.162271
Cl	-4.723780	5.367554	-1.437452
F	3.950186	-3.990448	-0.548567
O	1.068093	1.529160	-0.768906
O	-0.154052	1.071975	1.051270
O	2.929948	-3.142307	1.831899
N	4.012739	3.025699	-0.968973
C	-2.456257	0.687056	-1.030187
C	-2.552230	2.063150	-0.444868
C	-1.231422	1.582531	-1.027121
C	-3.053688	0.402638	-2.387238
C	-2.564274	-0.487034	-0.088393
C	-3.248843	3.155885	-1.132192
C	-0.097067	1.360450	-0.118117
C	-3.943953	4.119451	-0.541410
C	2.270032	1.319920	-0.028845
C	2.752591	-0.099548	-0.172161
C	3.237272	2.276232	-0.569364
C	2.604513	-0.978420	0.893943
C	3.290417	-0.546068	-1.373801
C	3.012271	-2.294545	0.765621
C	3.698717	-1.862507	-1.509586
C	3.558360	-2.719177	-0.438531
C	2.060777	-4.204893	1.778706
C	2.228425	-5.177037	2.757222
C	1.049290	-4.315401	0.834322
C	1.378027	-6.270989	2.782475
C	0.210261	-5.422529	0.870364
C	0.368000	-6.404195	1.837207
H	-2.582840	2.091366	0.638430
H	-0.962173	1.989987	-1.994395
H	-2.879570	1.198754	-3.109272
H	-2.622461	-0.511008	-2.799867
H	-4.131487	0.252314	-2.302719
H	-2.272278	-0.254219	0.932450
H	-3.600761	-0.827333	-0.059795
H	-1.953565	-1.321689	-0.437388
H	-3.189131	3.192964	-2.213276
H	2.132755	1.568168	1.027455
H	2.183197	-0.644777	1.834491
H	3.408614	0.128010	-2.213134
H	4.130482	-2.220571	-2.434904
H	3.018490	-5.075363	3.490619
H	0.895305	-3.555558	0.078648
H	1.512091	-7.026792	3.545183
H	-0.574782	-5.509242	0.130634
H	-0.288740	-7.263392	1.856492

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	1.721427
Cl2	C15	1.723016
F3	C23	1.334828
O4	C16	1.426930
O4	C14	1.345209
O5	C14	1.205791
O6	C24	1.373818
O6	C21	1.364707
N7	C18	1.150103
C8	C12	1.509017
C8	C11	1.509770
C8	C10	1.517269
C8	C9	1.498481
C9	C10	1.521364
C9	H30	1.084098
C9	C13	1.466886
C10	C14	1.470500
C10	H31	1.083575
C11	H33	1.091315
C11	H34	1.091509
C11	H32	1.088784
C12	H35	1.087007
C12	H36	1.091296
C12	H37	1.091518
C13	H38	1.083367
C13	C15	1.326899
C16	C18	1.463642
C16	C17	1.506085
C16	H39	1.093728
C17	C19	1.389576
C17	C20	1.390171
C19	H40	1.083261
C19	C21	1.383806
C20	H41	1.082973
C20	C22	1.384976
C21	C23	1.388707
C22	H42	1.082056
C22	C23	1.378674
C24	C25	1.389483
C24	C26	1.388229
C25	H43	1.082780
C25	C27	1.385837
C26	H44	1.082643
C26	C28	1.389605
C27	C29	1.389759
C27	H45	1.082097
C28	C29	1.386844
C28	H46	1.082133
C29	H47	1.081619

Solvation input


CPCM Dielectric	-0.03713743Eh
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	-2149.92571037	Eh
Nuclear Repulsion	2872.28122038	Eh
Electronic Energy	-5022.20693074	Eh
One Electron Energy	-8657.42014779	Eh
Two Electron Energy	3635.21321704	Eh
Potential Energy	-4293.36290261	Eh
Kinetic Energy	2143.43719224	Eh
Virial Ratio	2.00302716
Dispersion correction	-0.023411734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.37492	-1.61858	-1.24365
y	-31.19759	29.56077	-1.63681
z	-3.36638	2.16388	-1.20250
μ [Debye]			6.05345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92571037	Eh
Final Single Point Energy	-2149.9491221
CPCM Dielectric	-0.03713743	Eh
Nuclear Repulsion	2872.28122038	Eh
Dispersion correction	-0.023411734	Eh

Report data

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