Cyfluthrin_CONF96_water

Title:	Cyfluthrin_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455326
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_CONF96_water
Cl	-5.583459	2.392732	-1.057248
Cl	-5.460352	5.230954	-0.557741
F	4.277959	-2.725537	-1.959838
O	0.577045	1.579524	0.817704
O	-0.987665	0.198451	0.020545
O	2.667966	-3.914036	-0.237550
N	2.828863	1.496236	3.230434
C	-1.260331	2.585162	-2.047664
C	-2.435607	2.552505	-1.112914
C	-1.030645	2.530930	-0.548381
C	-0.877172	3.875716	-2.729177
C	-1.007501	1.369054	-2.903073
C	-3.256879	3.746213	-0.875162
C	-0.526520	1.309170	0.098543
C	-4.582680	3.775282	-0.837537
C	1.207821	0.475802	1.451240
C	2.007277	-0.374971	0.492253
C	2.103351	1.066934	2.447868
C	1.924413	-1.756249	0.589980
C	2.839608	0.218837	-0.448239
C	2.703527	-2.555728	-0.233727
C	3.599224	-0.576090	-1.291568
C	3.533541	-1.947617	-1.166812
C	2.471194	-4.612611	0.931231
C	1.685876	-5.752256	0.847942
C	3.074232	-4.245212	2.126727
C	1.501930	-6.534565	1.978912
C	2.869102	-5.030264	3.252327
C	2.085650	-6.174790	3.185767
H	-2.958402	1.603405	-1.078139
H	-0.670017	3.454112	-0.109322
H	0.157450	3.825132	-3.071752
H	-1.508269	4.044096	-3.603465
H	-0.963840	4.744874	-2.078875
H	0.061514	1.236605	-3.079542
H	-1.397999	0.449441	-2.473513
H	-1.487702	1.504464	-3.873545
H	-2.745023	4.688191	-0.718103
H	0.481802	-0.141066	1.990904
H	1.256732	-2.207053	1.314193
H	2.909045	1.295655	-0.529786
H	4.253178	-0.134317	-2.031849
H	1.228434	-6.026216	-0.094127
H	3.699981	-3.363972	2.189546
H	0.892286	-7.426047	1.913347
H	3.334993	-4.744337	4.186142
H	1.934165	-6.783056	4.067229

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	1.720836
Cl2	C15	1.722665
F3	C23	1.337239
O4	C16	1.420369
O4	C14	1.344671
O5	C14	1.205170
O6	C24	1.375782
O6	C21	1.358779
N7	C18	1.150251
C8	C10	1.517744
C8	C9	1.502031
C8	C11	1.508907
C8	C12	1.508167
C9	C10	1.514292
C9	C13	1.468316
C9	H30	1.084119
C10	H31	1.084016
C10	C14	1.471513
C11	H34	1.088963
C11	H32	1.091036
C11	H33	1.091336
C12	H36	1.087519
C12	H35	1.091548
C12	H37	1.091213
C13	H38	1.083507
C13	C15	1.326653
C16	C17	1.510828
C16	C18	1.464472
C16	H39	1.094928
C17	C19	1.387208
C17	C20	1.389211
C19	C21	1.387328
C19	H40	1.083285
C20	H41	1.082131
C20	C22	1.385687
C21	C23	1.389018
C22	C23	1.378755
C22	H42	1.082051
C24	C26	1.388469
C24	C25	1.386525
C25	H43	1.082498
C25	C27	1.387421
C26	C28	1.387574
C26	H44	1.082632
C27	C29	1.388044
C27	H45	1.081991
C28	H46	1.082044
C28	C29	1.388585
C29	H47	1.081624

Solvation input


CPCM Dielectric	-0.03887631Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.92501576	Eh
Nuclear Repulsion	2848.85774753	Eh
Electronic Energy	-4998.78276329	Eh
One Electron Energy	-8610.75487329	Eh
Two Electron Energy	3611.97211000	Eh
Potential Energy	-4293.36791201	Eh
Kinetic Energy	2143.44289625	Eh
Virial Ratio	2.00302416
Dispersion correction	-0.023533468	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.93067	-18.92403	0.00664
y	-11.72363	12.18408	0.46045
z	-2.38021	1.64520	-0.73501
μ [Debye]			2.20463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92501576	Eh
Final Single Point Energy	-2149.94854923
CPCM Dielectric	-0.03887631	Eh
Nuclear Repulsion	2848.85774753	Eh
Dispersion correction	-0.023533468	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License