Cyfluthrin_CONF117_water

Title:	Cyfluthrin_CONF117_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455201
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_CONF117_water
Cl	-5.462262	2.364527	-1.450706
Cl	-5.521066	5.135505	-0.655950
F	4.289099	-2.608643	-1.832981
O	0.316067	1.389437	1.002148
O	-1.027051	0.166809	-0.298486
O	2.525989	-3.990156	-0.388354
N	2.145142	0.889319	3.706511
C	-1.030580	2.850329	-1.970308
C	-2.332855	2.664242	-1.248708
C	-1.029668	2.558592	-0.480156
C	-0.578642	4.234474	-2.366690
C	-0.617284	1.790454	-2.962132
C	-3.225842	3.790765	-0.953301
C	-0.619397	1.247396	0.046050
C	-4.550952	3.757738	-1.013528
C	0.826799	0.188536	1.560994
C	1.752889	-0.548890	0.621443
C	1.560295	0.601328	2.759022
C	1.685467	-1.932183	0.562677
C	2.673093	0.145548	-0.154409
C	2.556242	-2.634998	-0.256621
C	3.524943	-0.550213	-0.996504
C	3.463951	-1.928175	-1.031887
C	2.442772	-4.777429	0.737855
C	1.746949	-5.970652	0.610337
C	3.060155	-4.435755	1.934378
C	1.669927	-6.832213	1.695188
C	2.963595	-5.303276	3.013760
C	2.271092	-6.501318	2.902248
H	-2.820617	1.715381	-1.441056
H	-0.764559	3.400943	0.148594
H	-0.792036	4.989090	-1.611076
H	0.498818	4.240853	-2.538293
H	-1.064851	4.539738	-3.294871
H	0.469646	1.694402	-2.994974
H	-1.038919	0.810713	-2.749568
H	-0.953105	2.079245	-3.959586
H	-2.775270	4.730350	-0.656517
H	0.015474	-0.470397	1.888751
H	0.954534	-2.465859	1.158691
H	2.734892	1.225017	-0.113487
H	4.245617	-0.028626	-1.612407
H	1.273901	-6.223172	-0.330224
H	3.614705	-3.511495	2.035061
H	1.127930	-7.763285	1.594599
H	3.441474	-5.036851	3.947528
H	2.202137	-7.171928	3.748375

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	1.721234
Cl2	C15	1.722564
F3	C23	1.336285
O4	C16	1.419619
O4	C14	1.345136
O5	C14	1.205220
O6	C24	1.376616
O6	C21	1.361882
N7	C18	1.150096
C8	C10	1.518441
C8	C9	1.500418
C8	C11	1.509047
C8	C12	1.509259
C9	C10	1.516618
C9	C13	1.467564
C9	H30	1.084088
C10	H31	1.084050
C10	C14	1.471207
C11	H32	1.089006
C11	H33	1.091058
C11	H34	1.091378
C12	H37	1.091371
C12	H35	1.091660
C12	H36	1.087590
C13	H38	1.083474
C13	C15	1.326889
C16	H39	1.095384
C16	C17	1.511356
C16	C18	1.464133
C17	C20	1.389592
C17	C19	1.386181
C19	H40	1.083654
C19	C21	1.386884
C20	H41	1.082011
C20	C22	1.385228
C21	C23	1.387289
C22	H42	1.082017
C22	C23	1.379765
C24	C25	1.387160
C24	C26	1.389090
C25	C27	1.387487
C25	H43	1.082680
C26	H44	1.082552
C26	C28	1.388158
C27	C29	1.388483
C27	H45	1.082023
C28	H46	1.082254
C28	C29	1.388272
C29	H47	1.081852

Solvation input


CPCM Dielectric	-0.03933521Eh
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	-2149.92505388	Eh
Nuclear Repulsion	2850.64989718	Eh
Electronic Energy	-5000.57495106	Eh
One Electron Energy	-8614.37629367	Eh
Two Electron Energy	3613.80134261	Eh
Potential Energy	-4293.36224565	Eh
Kinetic Energy	2143.43719177	Eh
Virial Ratio	2.00302685
Dispersion correction	-0.023632513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.13708	-20.91372	0.22337
y	-9.96992	10.74595	0.77602
z	-1.09740	0.43117	-0.66622
μ [Debye]			2.66096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92505388	Eh
Final Single Point Energy	-2149.9486864
CPCM Dielectric	-0.03933521	Eh
Nuclear Repulsion	2850.64989718	Eh
Dispersion correction	-0.023632513	Eh

Report data

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