Cyfluthrin_CONF279_octanol

Title:	Cyfluthrin_CONF279_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455106
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_CONF279_octanol
Cl	-2.801008	3.181717	-2.551665
Cl	-5.382348	4.135035	-1.667747
F	4.565290	-1.895976	2.466465
O	-0.041253	0.683396	-0.841732
O	0.874823	2.672132	-0.385944
O	2.289740	-3.153553	1.935967
N	0.516203	-1.534912	-3.220927
C	-1.523523	2.924751	1.622478
C	-1.877712	3.619346	0.354126
C	-1.373151	2.193270	0.294833
C	-2.632452	2.403488	2.503711
C	-0.317398	3.396670	2.395721
C	-3.279380	3.911641	-0.018347
C	-0.065839	1.922837	-0.320994
C	-3.755274	3.767194	-1.246523
C	1.180056	0.251808	-1.434192
C	2.111545	-0.333882	-0.404282
C	0.790926	-0.745376	-2.433520
C	1.747076	-1.496933	0.265405
C	3.301623	0.308137	-0.095398
C	2.584237	-2.033504	1.227856
C	4.136089	-0.213344	0.882820
C	3.771634	-1.375165	1.527464
C	1.760631	-4.242330	1.289037
C	0.815751	-4.983537	1.982769
C	2.176733	-4.626370	0.020690
C	0.277478	-6.119532	1.395714
C	1.620143	-5.758263	-0.557454
C	0.670619	-6.508361	0.122790
H	-1.159805	4.364092	0.018330
H	-2.119511	1.428590	0.113676
H	-3.004314	3.191658	3.161287
H	-3.477561	2.017344	1.932807
H	-2.265653	1.592760	3.135665
H	0.436640	3.870646	1.771764
H	-0.631800	4.131787	3.139218
H	0.154616	2.570581	2.930473
H	-3.949321	4.292078	0.744576
H	1.673073	1.069540	-1.968465
H	0.812228	-1.995496	0.034363
H	3.586414	1.214526	-0.613113
H	5.068399	0.274389	1.136328
H	0.507085	-4.673397	2.973218
H	2.924496	-4.058075	-0.518322
H	-0.459964	-6.697325	1.937699
H	1.939178	-6.055173	-1.548209
H	0.241939	-7.389637	-0.335680

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	1.719536
Cl2	C15	1.720496
F3	C23	1.335237
O4	C14	1.344614
O4	C16	1.424385
O5	C14	1.204370
O6	C21	1.357446
O6	C24	1.372556
N7	C18	1.148412
C8	C9	1.488835
C8	C12	1.508426
C8	C11	1.509308
C8	C10	1.523259
C9	C13	1.479475
C9	H30	1.087564
C9	C10	1.513866
C10	C14	1.470184
C10	H31	1.083793
C11	H34	1.091415
C11	H33	1.090526
C11	H32	1.091741
C12	H36	1.091803
C12	H35	1.087451
C12	H37	1.091412
C13	C15	1.325050
C13	H38	1.084253
C16	H39	1.094166
C16	C18	1.464396
C16	C17	1.507123
C17	C20	1.387041
C17	C19	1.390685
C19	C21	1.383857
C19	H40	1.084383
C20	C22	1.387511
C20	H41	1.081978
C21	C23	1.390355
C22	C23	1.377760
C22	H42	1.082290
C24	C25	1.386885
C24	C26	1.389004
C25	H43	1.082798
C25	C27	1.387392
C26	H44	1.082886
C26	C28	1.387525
C27	H45	1.082318
C27	C29	1.387834
C28	C29	1.388155
C28	H46	1.082374
C29	H47	1.081947

Solvation input


CPCM Dielectric	-0.03040971Eh
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	-2149.93720864	Eh
Nuclear Repulsion	2919.36196653	Eh
Electronic Energy	-5069.29917517	Eh
One Electron Energy	-8752.27892112	Eh
Two Electron Energy	3682.97974595	Eh
Potential Energy	-4293.41143657	Eh
Kinetic Energy	2143.47422793	Eh
Virial Ratio	2.00301519
Dispersion correction	-0.024484570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.07251	-7.33890	-0.26640
y	-10.07237	10.96180	0.88942
z	20.47650	-18.96661	1.50990
μ [Debye]			4.50538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93720864	Eh
Final Single Point Energy	-2149.96169321
CPCM Dielectric	-0.03040971	Eh
Nuclear Repulsion	2919.36196653	Eh
Dispersion correction	-0.024484570	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License