Cyfluthrin_CONF82_water

Title:	Cyfluthrin_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455321
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_CONF82_water
Cl	-3.130580	5.553031	-1.675090
Cl	-5.682454	4.218461	-1.529421
F	4.707955	-1.966721	2.467143
O	0.025108	0.306673	-0.987142
O	0.777914	2.375529	-0.580789
O	2.473628	-3.313526	1.961777
N	0.822631	-1.920517	-3.297363
C	-1.672197	2.530854	1.353931
C	-2.082253	3.122482	0.039171
C	-1.440119	1.743559	0.079232
C	-2.712097	1.961715	2.288704
C	-0.527599	3.186540	2.085983
C	-3.486603	3.214733	-0.374532
C	-0.105275	1.558095	-0.509050
C	-4.016428	4.197368	-1.091974
C	1.292660	-0.055545	-1.527881
C	2.222543	-0.564629	-0.456984
C	1.012309	-1.098989	-2.515208
C	1.895448	-1.725196	0.236029
C	3.377819	0.136049	-0.145551
C	2.738739	-2.200709	1.223595
C	4.221761	-0.329550	0.852922
C	3.898441	-1.492339	1.516615
C	1.989708	-4.435098	1.325231
C	1.008797	-5.159442	1.984361
C	2.490508	-4.857127	0.100772
C	0.522998	-6.324539	1.407528
C	1.987204	-6.018325	-0.467769
C	1.003626	-6.755200	0.178802
H	-1.431657	3.912303	-0.318841
H	-2.112717	0.906586	-0.064792
H	-3.199153	2.760979	2.849502
H	-3.483625	1.388751	1.776435
H	-2.236265	1.294324	3.008670
H	0.154462	3.723727	1.432305
H	-0.928005	3.906948	2.801196
H	0.047370	2.449966	2.649282
H	-4.153708	2.413552	-0.079456
H	1.752107	0.781161	-2.062151
H	0.986854	-2.269058	0.002818
H	3.630263	1.041851	-0.680347
H	5.129900	0.201747	1.105185
H	0.631467	-4.816269	2.939027
H	3.264111	-4.295920	-0.408082
H	-0.242580	-6.890965	1.921022
H	2.373876	-6.348836	-1.422655
H	0.617053	-7.659419	-0.271598

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	1.721213
Cl2	C15	1.722628
F3	C23	1.335610
O4	C14	1.345968
O4	C16	1.424882
O5	C14	1.205557
O6	C21	1.361454
O6	C24	1.377423
N7	C18	1.150066
C8	C9	1.498921
C8	C12	1.508618
C8	C10	1.516097
C8	C11	1.509673
C9	C13	1.466922
C9	H30	1.084096
C9	C10	1.521634
C10	C14	1.470470
C10	H31	1.083353
C11	H34	1.090953
C11	H33	1.089019
C11	H32	1.091119
C12	H37	1.091071
C12	H36	1.091257
C12	H35	1.086771
C13	C15	1.327030
C13	H38	1.083508
C16	C17	1.506874
C16	H39	1.093898
C16	C18	1.463621
C17	C20	1.386580
C17	C19	1.390746
C19	C21	1.382946
C19	H40	1.084305
C20	C22	1.387793
C20	H41	1.081763
C21	C23	1.390165
C22	C23	1.377353
C22	H42	1.081956
C24	C25	1.386114
C24	C26	1.388600
C25	H43	1.082374
C25	C27	1.387872
C26	H44	1.082750
C26	C28	1.387420
C27	H45	1.081954
C27	C29	1.387890
C28	C29	1.388692
C28	H46	1.081924
C29	H47	1.081624

Solvation input


CPCM Dielectric	-0.03705392Eh
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	-2149.92541753	Eh
Nuclear Repulsion	2861.91417256	Eh
Electronic Energy	-5011.83959009	Eh
One Electron Energy	-8637.00574259	Eh
Two Electron Energy	3625.16615250	Eh
Potential Energy	-4293.37592222	Eh
Kinetic Energy	2143.45050469	Eh
Virial Ratio	2.00302079
Dispersion correction	-0.023325061	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.10644	-8.36467	-0.25822
y	-19.32713	19.38265	0.05552
z	16.24928	-14.97315	1.27612
μ [Debye]			3.31239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92541753	Eh
Final Single Point Energy	-2149.94874259
CPCM Dielectric	-0.03705392	Eh
Nuclear Repulsion	2861.91417256	Eh
Dispersion correction	-0.023325061	Eh

Report data

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