Cyfluthrin_CONF287_water

Title:	Cyfluthrin_CONF287_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455254
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_CONF287_water
Cl	-1.529195	4.908270	-1.810301
Cl	-4.285159	5.769646	-1.751849
F	2.839916	-2.878802	2.938342
O	0.191588	0.939209	-1.244446
O	0.589983	2.233456	0.533912
O	0.722562	-3.467119	1.331317
N	1.953958	-0.594531	-3.571758
C	-2.516738	1.661575	0.935139
C	-2.258586	3.073676	0.537158
C	-1.647800	1.964194	-0.281819
C	-3.856219	1.042811	0.622800
C	-1.896027	1.139663	2.206103
C	-3.307795	3.925129	-0.065608
C	-0.193148	1.763641	-0.253485
C	-3.075339	4.752223	-1.074140
C	1.567439	0.579006	-1.269476
C	1.931235	-0.360326	-0.146823
C	1.766210	-0.072721	-2.564605
C	1.187072	-1.519517	0.045872
C	2.988901	-0.060063	0.695809
C	1.495056	-2.366713	1.091832
C	3.312440	-0.913756	1.740485
C	2.558217	-2.049976	1.930164
C	1.269267	-4.717045	1.156889
C	2.398250	-4.948676	0.384122
C	0.602223	-5.765635	1.776501
C	2.864192	-6.250440	0.246813
C	1.077103	-7.058479	1.623711
C	2.212605	-7.308189	0.863087
H	-1.555056	3.611192	1.168395
H	-2.115510	1.742068	-1.234156
H	-3.768814	-0.043238	0.568464
H	-4.577095	1.277796	1.407928
H	-4.268241	1.389306	-0.325196
H	-1.665224	0.076610	2.118419
H	-0.984295	1.663805	2.485389
H	-2.602363	1.255999	3.029755
H	-4.307972	3.896056	0.351487
H	2.210465	1.464683	-1.247650
H	0.360424	-1.771525	-0.607952
H	3.564682	0.843828	0.546660
H	4.130541	-0.688451	2.411487
H	2.913938	-4.139285	-0.116987
H	-0.279679	-5.567455	2.372247
H	3.745951	-6.431729	-0.353417
H	0.557092	-7.873769	2.109155
H	2.583504	-8.317928	0.750619

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	1.719548
Cl2	C15	1.719914
F3	C23	1.335189
O4	C14	1.345256
O4	C16	1.422441
O5	C14	1.205825
O6	C21	1.365648
O6	C24	1.375364
N7	C18	1.149736
C8	C9	1.489651
C8	C10	1.525653
C8	C11	1.508189
C8	C12	1.507655
C9	H30	1.087354
C9	C13	1.479574
C9	C10	1.508222
C10	C14	1.468685
C10	H31	1.083992
C11	H33	1.091470
C11	H32	1.090915
C11	H34	1.090191
C12	H35	1.091348
C12	H37	1.091259
C12	H36	1.088109
C13	H38	1.084051
C13	C15	1.324861
C16	C17	1.508324
C16	C18	1.463426
C16	H39	1.094707
C17	C19	1.390911
C17	C20	1.385223
C19	C21	1.380807
C19	H40	1.083670
C20	C22	1.387378
C20	H41	1.082030
C21	C23	1.390480
C22	H42	1.081802
C22	C23	1.376890
C24	C26	1.388671
C24	C25	1.387597
C25	C27	1.389441
C25	H43	1.082663
C26	C28	1.385749
C26	H44	1.082562
C27	C29	1.386792
C27	H45	1.081962
C28	C29	1.389341
C28	H46	1.082019
C29	H47	1.081567

Solvation input


CPCM Dielectric	-0.03716629Eh
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	-2149.92333429	Eh
Nuclear Repulsion	2918.25143807	Eh
Electronic Energy	-5068.17477236	Eh
One Electron Energy	-8750.08394074	Eh
Two Electron Energy	3681.90916838	Eh
Potential Energy	-4293.39805359	Eh
Kinetic Energy	2143.47471930	Eh
Virial Ratio	2.00300849
Dispersion correction	-0.025036262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32331	-0.33414	-0.65746
y	-28.53141	28.53732	0.00591
z	15.68439	-14.24298	1.44141
μ [Debye]			4.02693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92333429	Eh
Final Single Point Energy	-2149.94837055
CPCM Dielectric	-0.03716629	Eh
Nuclear Repulsion	2918.25143807	Eh
Dispersion correction	-0.025036262	Eh

Report data

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