Cyfluthrin_CONF266_water

Title:	Cyfluthrin_CONF266_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455243
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_CONF266_water
Cl	-2.761884	3.200606	-2.554693
Cl	-5.331476	4.200176	-1.690726
F	4.536239	-1.922781	2.486185
O	-0.069914	0.630079	-0.861901
O	0.870887	2.598141	-0.366748
O	2.244156	-3.175735	1.975551
N	0.493450	-1.627606	-3.193164
C	-1.547341	2.849673	1.617618
C	-1.862444	3.587348	0.364107
C	-1.395600	2.150769	0.271500
C	-2.684374	2.340541	2.468756
C	-0.338673	3.261583	2.420004
C	-3.252145	3.918600	-0.020386
C	-0.085490	1.863794	-0.326704
C	-3.718754	3.791644	-1.253854
C	1.158059	0.190784	-1.438372
C	2.084442	-0.380760	-0.396803
C	0.773800	-0.825176	-2.418752
C	1.715017	-1.533222	0.286813
C	3.278238	0.259848	-0.096451
C	2.550609	-2.061699	1.254683
C	4.110916	-0.254105	0.886527
C	3.741680	-1.408008	1.544359
C	1.752117	-4.282778	1.321636
C	0.833874	-5.057335	2.014866
C	2.177953	-4.646937	0.050853
C	0.332434	-6.208378	1.424423
C	1.657655	-5.794819	-0.530608
C	0.735498	-6.579138	0.148723
H	-1.123452	4.324420	0.059488
H	-2.158453	1.411662	0.057146
H	-2.350011	1.508454	3.090166
H	-3.042521	3.127876	3.134463
H	-3.530029	1.991492	1.875654
H	0.105855	2.402999	2.925748
H	0.431891	3.741832	1.821795
H	-0.645027	3.973474	3.188431
H	-3.920836	4.308076	0.738747
H	1.652863	0.999798	-1.983611
H	0.778785	-2.032119	0.062132
H	3.567122	1.157643	-0.626679
H	5.045951	0.231120	1.134135
H	0.516037	-4.761362	3.006588
H	2.904196	-4.052084	-0.488396
H	-0.384719	-6.811744	1.965122
H	1.983945	-6.076355	-1.523335
H	0.334984	-7.472041	-0.312138

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	1.719624
Cl2	C15	1.720066
F3	C23	1.335422
O4	C14	1.344891
O4	C16	1.425909
O5	C14	1.206452
O6	C24	1.376681
O6	C21	1.361852
N7	C18	1.149871
C8	C9	1.488202
C8	C12	1.508102
C8	C11	1.508806
C8	C10	1.524312
C9	C13	1.479470
C9	H30	1.087280
C9	C10	1.513367
C10	C14	1.468534
C10	H31	1.083592
C11	H32	1.091017
C11	H34	1.090292
C11	H33	1.091481
C12	H37	1.091385
C12	H36	1.087319
C12	H35	1.091123
C13	C15	1.324872
C13	H38	1.084030
C16	H39	1.093901
C16	C18	1.463207
C16	C17	1.506557
C17	C20	1.387710
C17	C19	1.389955
C19	C21	1.383573
C19	H40	1.084394
C20	C22	1.386992
C20	H41	1.081957
C21	C23	1.389199
C22	C23	1.378612
C22	H42	1.082148
C24	C25	1.386967
C24	C26	1.388826
C25	H43	1.082651
C25	C27	1.387431
C26	H44	1.082621
C26	C28	1.387963
C27	H45	1.081996
C27	C29	1.388285
C28	C29	1.388172
C28	H46	1.082236
C29	H47	1.081702

Solvation input


CPCM Dielectric	-0.03579721Eh
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	-2149.92313820	Eh
Nuclear Repulsion	2921.22257050	Eh
Electronic Energy	-5071.14570871	Eh
One Electron Energy	-8756.04095029	Eh
Two Electron Energy	3684.89524158	Eh
Potential Energy	-4293.38326067	Eh
Kinetic Energy	2143.46012247	Eh
Virial Ratio	2.00301523
Dispersion correction	-0.024569003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.88286	-7.17819	-0.29533
y	-10.79415	11.73184	0.93770
z	20.47177	-18.97877	1.49301
μ [Debye]			4.54376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9231382	Eh
Final Single Point Energy	-2149.94770721
CPCM Dielectric	-0.03579721	Eh
Nuclear Repulsion	2921.2225705	Eh
Dispersion correction	-0.024569003	Eh

Report data

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