Cyfluthrin_CONF60_octanol

Title:	Cyfluthrin_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455166
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_CONF60_octanol
Cl	-3.180671	5.414038	1.251507
Cl	-4.936750	5.602340	-1.030282
F	2.719198	-3.152512	2.600220
O	0.744998	1.140566	-1.505124
O	0.591087	2.168084	0.473055
O	0.900240	-3.484982	0.587708
N	3.125557	0.140021	-3.542969
C	-2.405743	1.164148	-0.014335
C	-2.298547	2.664267	-0.011531
C	-1.365661	1.850800	-0.879873
C	-3.533806	0.484994	-0.751495
C	-1.995312	0.430410	1.239039
C	-3.306591	3.512162	-0.659111
C	0.064243	1.771583	-0.532957
C	-3.742197	4.678534	-0.200154
C	2.116064	0.870335	-1.246363
C	2.297058	-0.220951	-0.218428
C	2.668880	0.461510	-2.539895
C	1.558692	-1.395514	-0.321103
C	3.185245	-0.045412	0.830180
C	1.694853	-2.382037	0.637265
C	3.344812	-1.041308	1.783496
C	2.594368	-2.191075	1.681651
C	1.465416	-4.725674	0.445945
C	2.716461	-4.926732	-0.119793
C	0.693350	-5.800406	0.867013
C	3.195487	-6.224057	-0.250546
C	1.183714	-7.088505	0.723434
C	2.438014	-7.307934	0.168259
H	-1.840938	3.078995	0.879436
H	-1.573722	1.828116	-1.943899
H	-3.763901	0.950372	-1.709304
H	-3.274223	-0.555826	-0.952892
H	-4.443760	0.489076	-0.148553
H	-1.597267	-0.557537	0.998298
H	-1.249160	0.960357	1.827887
H	-2.868592	0.285680	1.877610
H	-3.736751	3.167844	-1.591931
H	2.648336	1.774949	-0.932514
H	0.862133	-1.553031	-1.136452
H	3.753958	0.871312	0.916533
H	4.030960	-0.915178	2.610777
H	3.318048	-4.095716	-0.466881
H	-0.281811	-5.625316	1.304269
H	4.171815	-6.381842	-0.690423
H	0.581558	-7.924366	1.055669
H	2.819998	-8.314647	0.062478

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	1.721510
Cl2	C15	1.723220
F3	C23	1.335557
O4	C16	1.421198
O4	C14	1.344142
O5	C14	1.202846
O6	C24	1.370707
O6	C21	1.360277
N7	C18	1.148071
C8	C9	1.503947
C8	C10	1.517372
C8	C11	1.509033
C8	C12	1.509229
C9	H30	1.084079
C9	C13	1.467801
C9	C10	1.511960
C10	C14	1.473517
C10	H31	1.084415
C11	H33	1.091444
C11	H32	1.089458
C11	H34	1.091591
C12	H35	1.091987
C12	H36	1.088269
C12	H37	1.091484
C13	H38	1.083395
C13	C15	1.326958
C16	H39	1.095510
C16	C18	1.464912
C16	C17	1.510071
C17	C19	1.391159
C17	C20	1.385377
C19	H40	1.083882
C19	C21	1.382113
C20	C22	1.387834
C20	H41	1.082254
C21	C23	1.391523
C22	C23	1.376773
C22	H42	1.082175
C24	C25	1.387659
C24	C26	1.388680
C25	C27	1.389106
C25	H43	1.083035
C26	H44	1.082954
C26	C28	1.385738
C27	C29	1.387066
C27	H45	1.082407
C28	C29	1.389114
C28	H46	1.082421
C29	H47	1.081930

Solvation input


CPCM Dielectric	-0.03285128Eh
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	-2149.93928012	Eh
Nuclear Repulsion	2883.54112622	Eh
Electronic Energy	-5033.48040634	Eh
One Electron Energy	-8680.25577262	Eh
Two Electron Energy	3646.77536628	Eh
Potential Energy	-4293.40530160	Eh
Kinetic Energy	2143.46602149	Eh
Virial Ratio	2.00302000
Dispersion correction	-0.024374523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.38142	-6.71585	-0.33443
y	-33.03193	32.35094	-0.68099
z	-1.20188	1.65305	0.45117
μ [Debye]			2.24362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93928012	Eh
Final Single Point Energy	-2149.96365464
CPCM Dielectric	-0.03285128	Eh
Nuclear Repulsion	2883.54112622	Eh
Dispersion correction	-0.024374523	Eh

Report data

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