Cyfluthrin_CONF31_water

Title:	Cyfluthrin_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455259
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_CONF31_water
Cl	-5.186436	1.501949	0.642231
Cl	-5.538292	4.288795	-0.016898
F	4.225024	-2.828457	-2.151787
O	1.220202	1.966659	0.388369
O	-0.213604	0.282183	0.724228
O	2.969627	-3.506909	0.072204
N	4.003704	3.030343	1.795430
C	-1.505448	1.564368	-1.860850
C	-2.335921	1.845436	-0.642285
C	-0.853700	2.156683	-0.624198
C	-1.593614	2.478031	-3.058172
C	-1.274165	0.121748	-2.236447
C	-3.281454	2.966333	-0.584468
C	0.036081	1.351794	0.226929
C	-4.497699	2.916266	-0.056933
C	2.222830	1.248181	1.105651
C	2.827456	0.159988	0.254948
C	3.215717	2.254651	1.480723
C	2.636514	-1.165811	0.617257
C	3.504739	0.480324	-0.915188
C	3.096687	-2.181911	-0.205401
C	3.991449	-0.530402	-1.727444
C	3.772991	-1.843956	-1.370401
C	1.848453	-3.982682	0.712022
C	0.576001	-3.478844	0.473592
C	2.042470	-5.048180	1.578549
C	-0.505618	-4.048145	1.131278
C	0.949289	-5.615194	2.216842
C	-0.327301	-5.113421	2.003640
H	-2.620087	0.962434	-0.081444
H	-0.572762	3.199814	-0.714234
H	-0.709020	2.359087	-3.685398
H	-2.465864	2.226363	-3.663794
H	-1.664224	3.530595	-2.788182
H	-1.326424	-0.561049	-1.391247
H	-2.036617	-0.190144	-2.952040
H	-0.301504	-0.001889	-2.715781
H	-2.965911	3.918176	-0.994852
H	1.821049	0.829974	2.033680
H	2.117810	-1.403446	1.537486
H	3.657898	1.512321	-1.204859
H	4.525026	-0.302758	-2.640742
H	0.416241	-2.657316	-0.213435
H	3.040613	-5.431696	1.747433
H	-1.497056	-3.653612	0.951747
H	1.102039	-6.447418	2.891145
H	-1.177060	-5.550594	2.510295

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	1.721477
Cl2	C15	1.722868
F3	C23	1.335717
O4	C14	1.343973
O4	C16	1.426873
O5	C14	1.205702
O6	C21	1.359716
O6	C24	1.375775
N7	C18	1.149636
C8	C11	1.508686
C8	C10	1.518197
C8	C9	1.501195
C8	C12	1.508548
C9	C13	1.467578
C9	C10	1.514655
C9	H30	1.083967
C10	C14	1.471045
C10	H31	1.084046
C11	H34	1.088931
C11	H32	1.090902
C11	H33	1.091300
C12	H35	1.087799
C12	H37	1.091383
C12	H36	1.091184
C13	C15	1.326669
C13	H38	1.083507
C16	H39	1.094332
C16	C18	1.462698
C16	C17	1.507791
C17	C20	1.389441
C17	C19	1.387613
C19	H40	1.082749
C19	C21	1.385996
C20	H41	1.082767
C20	C22	1.384996
C21	C23	1.388822
C22	H42	1.081961
C22	C23	1.378633
C24	C25	1.389185
C24	C26	1.387010
C25	H43	1.082792
C25	C27	1.388004
C26	H44	1.082541
C26	C28	1.387072
C27	C29	1.388389
C27	H45	1.082052
C28	H46	1.081949
C28	C29	1.388133
C29	H47	1.081624

Solvation input


CPCM Dielectric	-0.03708904Eh
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	-2149.92504767	Eh
Nuclear Repulsion	2929.71430726	Eh
Electronic Energy	-5079.63935493	Eh
One Electron Energy	-8772.33075861	Eh
Two Electron Energy	3692.69140368	Eh
Potential Energy	-4293.37916481	Eh
Kinetic Energy	2143.45411714	Eh
Virial Ratio	2.00301893
Dispersion correction	-0.024844081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.13638	-10.91753	-0.78114
y	-12.47724	12.44518	-0.03206
z	-9.37107	8.20247	-1.16860
μ [Debye]			3.57378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92504767	Eh
Final Single Point Energy	-2149.94989175
CPCM Dielectric	-0.03708904	Eh
Nuclear Repulsion	2929.71430726	Eh
Dispersion correction	-0.024844081	Eh

Report data

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