Cyfluthrin_CONF190_octanol

Title:	Cyfluthrin_CONF190_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455076
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_CONF190_octanol
Cl	-2.305592	3.867206	-1.924802
Cl	-5.173739	3.977241	-1.605617
F	4.465830	-2.433074	2.347101
O	0.506191	0.799853	-1.243217
O	0.689477	2.135475	0.537659
O	2.555509	-3.490589	0.828784
N	2.382032	0.013657	-3.839353
C	-2.122283	0.845313	1.207785
C	-2.291617	2.233028	0.692915
C	-1.450427	1.260084	-0.096905
C	-3.253976	-0.139991	1.048180
C	-1.313329	0.632521	2.461781
C	-3.575612	2.706461	0.130977
C	0.000868	1.471833	-0.193807
C	-3.671166	3.418801	-0.982014
C	1.917978	0.842584	-1.404838
C	2.627903	-0.040690	-0.407706
C	2.157990	0.375322	-2.772831
C	2.229585	-1.364782	-0.264881
C	3.659898	0.469209	0.365352
C	2.856076	-2.175817	0.665912
C	4.300453	-0.342435	1.289697
C	3.881547	-1.646221	1.440263
C	1.244304	-3.876083	0.942511
C	0.897466	-5.093039	0.374864
C	0.308871	-3.119892	1.636073
C	-0.402945	-5.558496	0.506565
C	-0.989485	-3.595795	1.753070
C	-1.352423	-4.812238	1.190724
H	-1.726381	2.995517	1.224074
H	-1.902680	0.839347	-0.987692
H	-3.958945	-0.057665	1.878156
H	-3.810898	0.005423	0.121674
H	-2.870025	-1.161907	1.042141
H	-0.817689	-0.340207	2.448213
H	-0.553607	1.395065	2.621222
H	-1.977358	0.649556	3.328503
H	-4.489547	2.483422	0.670102
H	2.295108	1.868191	-1.336433
H	1.432416	-1.772009	-0.877163
H	3.969141	1.500208	0.253594
H	5.104541	0.040819	1.904305
H	1.639563	-5.670591	-0.161745
H	0.583249	-2.175810	2.090124
H	-0.673563	-6.508317	0.063784
H	-1.718963	-3.011114	2.298772
H	-2.366585	-5.176469	1.287734

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	1.718927
Cl2	C15	1.720018
F3	C23	1.335245
O4	C16	1.421650
O4	C14	1.344682
O5	C14	1.204012
O6	C24	1.371422
O6	C21	1.358489
N7	C18	1.148245
C8	C9	1.489805
C8	C10	1.525005
C8	C11	1.508982
C8	C12	1.507380
C9	C13	1.479377
C9	H30	1.087663
C9	C10	1.509316
C10	H31	1.083999
C10	C14	1.469859
C11	H34	1.091681
C11	H33	1.090743
C11	H32	1.092071
C12	H37	1.091985
C12	H35	1.091807
C12	H36	1.088151
C13	H38	1.084287
C13	C15	1.324880
C16	C17	1.509450
C16	C18	1.465382
C16	H39	1.094886
C17	C20	1.386589
C17	C19	1.390063
C19	C21	1.384429
C19	H40	1.084528
C20	C22	1.386900
C20	H41	1.082165
C21	C23	1.389850
C22	H42	1.082213
C22	C23	1.377683
C24	C26	1.388484
C24	C25	1.386904
C25	C27	1.387467
C25	H43	1.082693
C26	H44	1.082930
C26	C28	1.387768
C27	C29	1.387978
C27	H45	1.082335
C28	H46	1.082488
C28	C29	1.388413
C29	H47	1.081943

Solvation input


CPCM Dielectric	-0.03245764Eh
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	-2149.93620479	Eh
Nuclear Repulsion	3005.34032508	Eh
Electronic Energy	-5155.27652987	Eh
One Electron Energy	-8923.55197824	Eh
Two Electron Energy	3768.27544837	Eh
Potential Energy	-4293.41877644	Eh
Kinetic Energy	2143.48257165	Eh
Virial Ratio	2.00301082
Dispersion correction	-0.027061715	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.19224	2.73352	-1.45872
y	-21.46684	21.46740	0.00056
z	19.28642	-17.45848	1.82794
μ [Debye]			5.94435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93620479	Eh
Final Single Point Energy	-2149.96326651
CPCM Dielectric	-0.03245764	Eh
Nuclear Repulsion	3005.34032508	Eh
Dispersion correction	-0.027061715	Eh

Report data

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