Cyfluthrin_CONF75_octanol

Title:	Cyfluthrin_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455177
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_CONF75_octanol
Cl	-2.902606	5.844759	-0.509723
Cl	-5.426733	4.725567	-1.341909
F	4.400641	-1.998792	2.614006
O	0.098062	0.238554	-1.323036
O	0.768921	2.182656	-0.449741
O	2.226718	-3.322387	1.870903
N	1.288915	-1.834028	-3.602240
C	-1.903874	1.856430	1.181410
C	-2.091821	2.858852	0.079566
C	-1.518064	1.492016	-0.240445
C	-3.097803	1.125169	1.746259
C	-0.845465	2.143330	2.217836
C	-3.420652	3.197607	-0.444166
C	-0.109592	1.386204	-0.656110
C	-3.847137	4.422524	-0.724544
C	1.439689	-0.041169	-1.708023
C	2.252857	-0.567571	-0.552109
C	1.335002	-1.044610	-2.769413
C	1.837883	-1.722552	0.102594
C	3.386165	0.110135	-0.130341
C	2.573363	-2.215692	1.166164
C	4.117692	-0.368410	0.947017
C	3.707172	-1.522268	1.577321
C	1.762274	-4.433052	1.211828
C	0.767400	-5.163466	1.844940
C	2.287182	-4.849516	-0.005480
C	0.292011	-6.323401	1.250308
C	1.792465	-6.005208	-0.593115
C	0.795386	-6.745731	0.027439
H	-1.366468	3.664844	0.078271
H	-2.184622	0.788649	-0.726700
H	-2.772600	0.222140	2.265554
H	-3.621162	1.752827	2.469728
H	-3.815348	0.821000	0.985200
H	-0.397424	1.217761	2.584170
H	-0.046849	2.785113	1.854450
H	-1.302241	2.646654	3.071250
H	-4.116363	2.386597	-0.624322
H	1.920896	0.841515	-2.140191
H	0.944775	-2.247382	-0.218263
H	3.705546	1.011608	-0.636584
H	5.004353	0.147874	1.291352
H	0.371952	-4.827234	2.795576
H	3.073072	-4.288932	-0.496437
H	-0.483661	-6.893320	1.745525
H	2.198227	-6.328762	-1.543310
H	0.416305	-7.646226	-0.437667

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	1.720767
Cl2	C15	1.722817
F3	C23	1.335174
O4	C14	1.343507
O4	C16	1.423525
O5	C14	1.203623
O6	C21	1.357053
O6	C24	1.372467
N7	C18	1.148436
C8	C9	1.501411
C8	C12	1.508880
C8	C10	1.517669
C8	C11	1.509723
C9	H30	1.084325
C9	C13	1.467938
C9	C10	1.516524
C10	C14	1.472334
C10	H31	1.084190
C11	H33	1.091452
C11	H32	1.091277
C11	H34	1.089312
C12	H37	1.091006
C12	H36	1.087071
C12	H35	1.091613
C13	C15	1.326998
C13	H38	1.083608
C16	H39	1.094285
C16	C18	1.464378
C16	C17	1.508137
C17	C20	1.386204
C17	C19	1.390978
C19	C21	1.383943
C19	H40	1.084453
C20	C22	1.387385
C20	H41	1.082100
C21	C23	1.391190
C22	C23	1.377388
C22	H42	1.082259
C24	C25	1.387123
C24	C26	1.389536
C25	C27	1.387455
C25	H43	1.083116
C26	H44	1.083013
C26	C28	1.387690
C27	H45	1.082458
C27	C29	1.388221
C28	C29	1.388390
C28	H46	1.082682
C29	H47	1.082089

Solvation input


CPCM Dielectric	-0.03181204Eh
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	-2149.93929519	Eh
Nuclear Repulsion	2879.98924784	Eh
Electronic Energy	-5029.92854303	Eh
One Electron Energy	-8673.10769137	Eh
Two Electron Energy	3643.17914834	Eh
Potential Energy	-4293.40284450	Eh
Kinetic Energy	2143.46354931	Eh
Virial Ratio	2.00302116
Dispersion correction	-0.023742705	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.09310	-5.55576	-0.46266
y	-25.85463	25.62205	-0.23258
z	11.17288	-10.30395	0.86893
μ [Debye]			2.57110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93929519	Eh
Final Single Point Energy	-2149.96303789
CPCM Dielectric	-0.03181204	Eh
Nuclear Repulsion	2879.98924784	Eh
Dispersion correction	-0.023742705	Eh

Report data

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