Cyfluthrin_CONF326_water

Title:	Cyfluthrin_CONF326_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455263
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_CONF326_water
Cl	-2.248899	3.685769	-2.323032
Cl	-5.051170	4.164984	-1.806799
F	4.763253	-2.002116	2.424845
O	0.253211	0.638283	-0.957327
O	0.884909	2.483288	0.139424
O	2.770957	-3.365889	1.429687
N	1.346910	-0.971582	-3.609134
C	-1.820709	2.006901	1.692067
C	-2.000864	3.053966	0.651901
C	-1.386191	1.726949	0.258166
C	-3.021389	1.216975	2.151319
C	-0.800231	2.237383	2.777491
C	-3.328075	3.416721	0.110473
C	0.021651	1.695062	-0.157424
C	-3.519814	3.718940	-1.165012
C	1.582557	0.473138	-1.444215
C	2.468808	-0.203772	-0.430361
C	1.437044	-0.332753	-2.657113
C	2.165403	-1.497574	-0.009722
C	3.548616	0.477969	0.103236
C	2.944742	-2.105545	0.957506
C	4.339356	-0.130813	1.069728
C	4.024160	-1.400793	1.487792
C	1.609979	-4.050650	1.133324
C	0.392024	-3.628461	1.645816
C	1.709591	-5.197156	0.363645
C	-0.745333	-4.374859	1.375359
C	0.564820	-5.940976	0.109505
C	-0.662952	-5.531017	0.609428
H	-1.293519	3.878354	0.697098
H	-2.028978	1.041776	-0.281763
H	-2.706924	0.262229	2.575144
H	-3.562912	1.761225	2.927106
H	-3.719839	1.004080	1.341510
H	-0.363281	1.294575	3.109296
H	0.007271	2.898919	2.472880
H	-1.288223	2.696406	3.638806
H	-4.177235	3.461686	0.782441
H	2.016958	1.431975	-1.742910
H	1.324190	-2.027143	-0.441147
H	3.781316	1.481277	-0.226855
H	5.187022	0.384963	1.500853
H	0.331601	-2.732275	2.250673
H	2.670388	-5.508615	-0.025541
H	-1.698762	-4.052730	1.772278
H	0.636739	-6.841110	-0.486456
H	-1.552819	-6.111709	0.407012

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	1.719691
Cl2	C15	1.719272
F3	C23	1.336382
O4	C16	1.425305
O4	C14	1.345454
O5	C14	1.206082
O6	C21	1.357064
O6	C24	1.380072
N7	C18	1.150031
C8	C12	1.507529
C8	C9	1.486858
C8	C11	1.508817
C8	C10	1.524221
C9	H30	1.087196
C9	C13	1.478589
C9	C10	1.514538
C10	C14	1.468248
C10	H31	1.083587
C11	H33	1.091467
C11	H34	1.090389
C11	H32	1.090897
C12	H37	1.091193
C12	H36	1.087418
C12	H35	1.090828
C13	C15	1.324750
C13	H38	1.083806
C16	H39	1.094208
C16	C17	1.507166
C16	C18	1.463474
C17	C19	1.393885
C17	C20	1.384009
C19	C21	1.382942
C19	H40	1.083610
C20	H41	1.081543
C20	C22	1.389242
C21	C23	1.393923
C22	C23	1.373672
C22	H42	1.081865
C24	C25	1.387194
C24	C26	1.384487
C25	H43	1.082891
C25	C27	1.387025
C26	H44	1.082406
C26	C28	1.388653
C27	H45	1.081822
C27	C29	1.389294
C28	H46	1.081935
C28	C29	1.387593
C29	H47	1.081683

Solvation input


CPCM Dielectric	-0.03684917Eh
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	-2149.92324145	Eh
Nuclear Repulsion	2954.59311704	Eh
Electronic Energy	-5104.51635849	Eh
One Electron Energy	-8822.61884976	Eh
Two Electron Energy	3718.10249127	Eh
Potential Energy	-4293.39614431	Eh
Kinetic Energy	2143.47290286	Eh
Virial Ratio	2.00300929
Dispersion correction	-0.024768394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.23284	-0.03709	-1.26993
y	-15.38054	15.72572	0.34518
z	22.08704	-20.23584	1.85120
μ [Debye]			5.77318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92324145	Eh
Final Single Point Energy	-2149.94800984
CPCM Dielectric	-0.03684917	Eh
Nuclear Repulsion	2954.59311704	Eh
Dispersion correction	-0.024768394	Eh

Report data

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