Cyfluthrin_CONF51_water

Title:	Cyfluthrin_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455296
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_CONF51_water
Cl	-2.359887	3.853585	-1.547176
Cl	-5.231213	3.566246	-1.607483
F	4.989244	-2.883894	1.489281
O	0.724410	0.991453	-1.090703
O	0.576712	2.055757	0.874731
O	2.372561	-3.020214	1.534575
N	2.796549	1.183969	-3.636473
C	-2.099669	0.339922	0.987188
C	-2.405563	1.773201	0.722161
C	-1.372747	1.081191	-0.132031
C	-3.068166	-0.718619	0.522234
C	-1.375999	-0.025757	2.257397
C	-3.677949	2.192643	0.093679
C	0.042820	1.451273	-0.020091
C	-3.746797	3.081957	-0.885983
C	2.125015	1.174626	-1.109846
C	2.878435	0.070911	-0.389092
C	2.488782	1.179635	-2.528522
C	2.205332	-0.975503	0.225664
C	4.265040	0.126880	-0.364010
C	2.923474	-1.977215	0.863374
C	4.986251	-0.872749	0.269049
C	4.310979	-1.910944	0.870383
C	1.074294	-3.412706	1.298613
C	0.274936	-3.631265	2.409378
C	0.601297	-3.653496	0.015515
C	-1.018833	-4.102495	2.233001
C	-0.699830	-4.107516	-0.146056
C	-1.512430	-4.335665	0.957233
H	-2.006312	2.477001	1.448488
H	-1.682204	0.795769	-1.130748
H	-3.545216	-0.464885	-0.424645
H	-2.551591	-1.670707	0.388799
H	-3.853940	-0.870232	1.264383
H	-0.763907	-0.918148	2.111610
H	-0.736348	0.769182	2.634097
H	-2.105063	-0.253120	3.036880
H	-4.604175	1.765304	0.460823
H	2.407524	2.149364	-0.697876
H	1.125473	-1.032791	0.212030
H	4.791991	0.944793	-0.839226
H	6.067601	-0.846812	0.292492
H	0.664163	-3.441665	3.401570
H	1.233444	-3.494827	-0.849112
H	-1.642092	-4.280363	3.099270
H	-1.074824	-4.292155	-1.144008
H	-2.523475	-4.695670	0.821991

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	1.719333
Cl2	C15	1.720055
F3	C23	1.337800
O4	C16	1.412662
O4	C14	1.349892
O5	C14	1.204636
O6	C24	1.376672
O6	C21	1.357152
N7	C18	1.149911
C8	C12	1.506934
C8	C9	1.489328
C8	C10	1.526613
C8	C11	1.508203
C9	C13	1.479827
C9	H30	1.087330
C9	C10	1.508387
C10	H31	1.083820
C10	C14	1.467420
C11	H33	1.091387
C11	H32	1.090201
C11	H34	1.091427
C12	H36	1.087651
C12	H35	1.091912
C12	H37	1.091248
C13	H38	1.084116
C13	C15	1.324899
C16	H39	1.095283
C16	C18	1.464580
C16	C17	1.518326
C17	C20	1.387961
C17	C19	1.387795
C19	C21	1.387742
C19	H40	1.081463
C20	C22	1.385701
C20	H41	1.082815
C21	C23	1.389104
C22	H42	1.081915
C22	C23	1.376751
C24	C25	1.385836
C24	C26	1.388541
C25	H43	1.082539
C25	C27	1.388166
C26	C28	1.387505
C26	H44	1.082758
C27	C29	1.387656
C27	H45	1.081901
C28	C29	1.389107
C28	H46	1.081952
C29	H47	1.081714

Solvation input


CPCM Dielectric	-0.03665781Eh
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	-2149.92159993	Eh
Nuclear Repulsion	3033.53595198	Eh
Electronic Energy	-5183.45755191	Eh
One Electron Energy	-8979.81290776	Eh
Two Electron Energy	3796.35535585	Eh
Potential Energy	-4293.37911799	Eh
Kinetic Energy	2143.45751806	Eh
Virial Ratio	2.00301573
Dispersion correction	-0.028495494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.47039	2.77517	-1.69521
y	-23.58433	22.71858	-0.86575
z	16.10988	-14.74549	1.36440
μ [Debye]			5.95283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92159993	Eh
Final Single Point Energy	-2149.95009542
CPCM Dielectric	-0.03665781	Eh
Nuclear Repulsion	3033.53595198	Eh
Dispersion correction	-0.028495494	Eh

Report data

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