Cyfluthrin_CONF54_octanol

Title:	Cyfluthrin_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455160
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_CONF54_octanol
Cl	-2.318005	3.870202	-1.628819
Cl	-5.186567	3.599230	-1.810619
F	5.023172	-3.067285	1.257187
O	0.732278	0.969623	-0.982276
O	0.491171	2.062218	0.958636
O	2.419100	-3.053537	1.577864
N	2.788967	1.499931	-3.487207
C	-2.201399	0.359092	0.939360
C	-2.480182	1.794678	0.651448
C	-1.408978	1.088734	-0.140647
C	-3.156591	-0.690108	0.426627
C	-1.550515	-0.007164	2.248513
C	-3.716523	2.221127	-0.041642
C	0.002937	1.451163	0.045311
C	-3.736318	3.108931	-1.025206
C	2.127302	1.185914	-0.977521
C	2.896702	0.029077	-0.363596
C	2.488336	1.354404	-2.388563
C	2.235610	-0.989460	0.309077
C	4.281017	0.014069	-0.469157
C	2.958108	-2.037424	0.862501
C	5.006828	-1.030827	0.080487
C	4.340703	-2.045733	0.729744
C	1.106244	-3.418606	1.420969
C	0.374588	-3.641815	2.577427
C	0.544340	-3.629467	0.168432
C	-0.936657	-4.085901	2.478278
C	-0.772270	-4.058067	0.084934
C	-1.516874	-4.289487	1.234435
H	-2.114182	2.499333	1.394660
H	-1.663889	0.802241	-1.154481
H	-3.575898	-0.436715	-0.547572
H	-2.646679	-1.649806	0.325874
H	-3.986100	-0.828992	1.122663
H	-0.913472	0.779011	2.648622
H	-2.320645	-0.211423	2.994753
H	-0.948626	-0.912426	2.144311
H	-4.662601	1.803206	0.283940
H	2.383722	2.118087	-0.461470
H	1.158825	-0.990872	0.406513
H	4.807727	0.808920	-0.982859
H	6.085353	-1.060001	-0.003819
H	0.831134	-3.477397	3.545545
H	1.121170	-3.468477	-0.733894
H	-1.505645	-4.266360	3.381152
H	-1.214104	-4.219506	-0.889809
H	-2.541588	-4.628774	1.159366

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	1.719155
Cl2	C15	1.720607
F3	C23	1.336985
O4	C16	1.411700
O4	C14	1.348983
O5	C14	1.202465
O6	C21	1.354533
O6	C24	1.371671
N7	C18	1.148293
C8	C12	1.507208
C8	C9	1.490477
C8	C10	1.525360
C8	C11	1.508677
C9	C13	1.480126
C9	H30	1.087593
C9	C10	1.507730
C10	H31	1.083936
C10	C14	1.469503
C11	H33	1.091413
C11	H32	1.090454
C11	H34	1.091714
C12	H35	1.088109
C12	H36	1.091648
C12	H37	1.092075
C13	H38	1.084309
C13	C15	1.325136
C16	C18	1.466211
C16	H39	1.095904
C16	C17	1.518931
C17	C20	1.388415
C17	C19	1.388146
C19	H40	1.081185
C19	C21	1.387988
C20	H41	1.083098
C20	C22	1.385900
C21	C23	1.388979
C22	C23	1.376696
C22	H42	1.082208
C24	C25	1.386556
C24	C26	1.388902
C25	H43	1.082922
C25	C27	1.387950
C26	C28	1.387131
C26	H44	1.082979
C27	H45	1.082356
C27	C29	1.387532
C28	H46	1.082314
C28	C29	1.389008
C29	H47	1.082030

Solvation input


CPCM Dielectric	-0.03071848Eh
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	-2149.93473405	Eh
Nuclear Repulsion	3022.57787660	Eh
Electronic Energy	-5172.51261065	Eh
One Electron Energy	-8957.86743910	Eh
Two Electron Energy	3785.35482844	Eh
Potential Energy	-4293.40062096	Eh
Kinetic Energy	2143.46588691	Eh
Virial Ratio	2.00301794
Dispersion correction	-0.028116206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.42121	3.81225	-1.60895
y	-23.49673	22.51914	-0.97759
z	17.21399	-15.82875	1.38525
μ [Debye]			5.94114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93473405	Eh
Final Single Point Energy	-2149.96285026
CPCM Dielectric	-0.03071848	Eh
Nuclear Repulsion	3022.5778766	Eh
Dispersion correction	-0.028116206	Eh

Report data

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