Cyfluthrin_beta_CONF120_water

Title:	Cyfluthrin_beta_CONF120_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455617
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_beta_CONF120_water
Cl	-5.278197	2.828904	-0.886865
Cl	-5.243032	5.440052	0.338397
F	3.491783	-3.702892	1.328012
O	1.065178	2.015566	0.136614
O	-0.539712	0.743319	-0.757837
O	3.302363	-3.316736	-1.379119
N	4.173987	2.822837	-0.612066
C	-2.006989	1.689135	1.892928
C	-2.585977	2.365223	0.683557
C	-1.087475	2.385035	0.905625
C	-2.065412	0.183277	1.953279
C	-2.131188	2.339456	3.249181
C	-3.318526	3.633652	0.784573
C	-0.213329	1.617597	0.004483
C	-4.452866	3.919659	0.158519
C	2.029699	1.327383	-0.644483
C	2.366865	-0.039050	-0.094918
C	3.220148	2.180133	-0.615305
C	2.604384	-1.082638	-0.978790
C	2.480209	-0.241609	1.273984
C	2.986165	-2.323618	-0.499587
C	2.843805	-1.487538	1.760949
C	3.107649	-2.507136	0.872189
C	2.618471	-4.509688	-1.326845
C	1.326553	-4.616013	-0.831527
C	3.278715	-5.617724	-1.839766
C	0.701762	-5.856715	-0.842074
C	2.638352	-6.847380	-1.848615
C	1.350051	-6.975495	-1.344850
H	-2.922394	1.687297	-0.092552
H	-0.660494	3.315896	1.260877
H	-2.113640	-0.287529	0.973899
H	-1.198184	-0.216481	2.481858
H	-2.956534	-0.121425	2.504314
H	-1.387290	1.926419	3.931868
H	-1.985790	3.418178	3.221953
H	-3.116801	2.142560	3.674271
H	-2.903820	4.407969	1.419116
H	1.712695	1.247668	-1.689605
H	2.508301	-0.934561	-2.047669
H	2.296079	0.562970	1.973273
H	2.941884	-1.662144	2.824197
H	0.798585	-3.752469	-0.446506
H	4.284839	-5.516746	-2.226527
H	-0.304338	-5.941482	-0.452801
H	3.155464	-7.711180	-2.245390
H	0.856263	-7.937927	-1.345576

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	1.721553
Cl2	C15	1.722879
F3	C23	1.336101
O4	C16	1.419158
O4	C14	1.345518
O5	C14	1.204998
O6	C21	1.363760
O6	C24	1.376072
N7	C18	1.150169
C8	C11	1.508199
C8	C10	1.518074
C8	C12	1.509227
C8	C9	1.501633
C9	C10	1.514997
C9	C13	1.468245
C9	H30	1.084023
C10	H31	1.083983
C10	C14	1.471445
C11	H33	1.091461
C11	H34	1.091138
C11	H32	1.087736
C12	H35	1.090892
C12	H36	1.088817
C12	H37	1.091285
C13	C15	1.326827
C13	H38	1.083602
C16	H39	1.095046
C16	C18	1.464651
C16	C17	1.510908
C17	C20	1.388441
C17	C19	1.388064
C19	H40	1.083356
C19	C21	1.383988
C20	C22	1.386245
C20	H41	1.081784
C21	C23	1.389319
C22	H42	1.081944
C22	C23	1.378074
C24	C25	1.387695
C24	C26	1.388076
C25	H43	1.082913
C25	C27	1.389178
C26	H44	1.082620
C26	C28	1.386433
C27	H45	1.082107
C27	C29	1.387347
C28	C29	1.389213
C28	H46	1.082121
C29	H47	1.081713

Solvation input


CPCM Dielectric	-0.03948692Eh
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	-2149.92531784	Eh
Nuclear Repulsion	2855.10879689	Eh
Electronic Energy	-5005.03411472	Eh
One Electron Energy	-8623.20631862	Eh
Two Electron Energy	3618.17220390	Eh
Potential Energy	-4293.36578507	Eh
Kinetic Energy	2143.44046723	Eh
Virial Ratio	2.00302544
Dispersion correction	-0.023722983	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.01713	-11.04879	-1.03167
y	-21.84179	21.35043	-0.49136
z	12.00188	-10.40085	1.60103
μ [Debye]			4.99970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92531784	Eh
Final Single Point Energy	-2149.94904082
CPCM Dielectric	-0.03948692	Eh
Nuclear Repulsion	2855.10879689	Eh
Dispersion correction	-0.023722983	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License