Cyfluthrin_CONF293_water

Title:	Cyfluthrin_CONF293_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455255
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_CONF293_water
Cl	-2.994481	-0.598869	0.862699
Cl	-4.101626	0.673320	3.201517
F	2.587125	-3.145490	1.406101
O	1.544888	2.815178	0.001432
O	0.353234	1.728323	-1.540494
O	2.327426	-2.684421	-1.274788
N	3.268872	2.527508	-2.944461
C	-1.957834	3.639990	-0.584477
C	-2.089457	2.292749	0.050393
C	-0.761294	3.040272	0.127476
C	-2.560099	4.853182	0.081393
C	-1.995160	3.719013	-2.090732
C	-2.825143	2.058795	1.298413
C	0.385814	2.453996	-0.578022
C	-3.241509	0.872175	1.723567
C	2.730693	2.146542	-0.415579
C	2.732764	0.700080	0.016112
C	2.988852	2.336888	-1.845437
C	2.517761	-0.351544	-0.865851
C	2.895941	0.443168	1.372363
C	2.474097	-1.651389	-0.394387
C	2.845177	-0.854801	1.853253
C	2.637210	-1.886596	0.964413
C	1.223502	-3.498863	-1.178208
C	0.054306	-3.120802	-0.532259
C	1.324907	-4.735588	-1.801673
C	-1.013487	-4.009211	-0.500256
C	0.246572	-5.605499	-1.767609
C	-0.925486	-5.251482	-1.110985
H	-2.083639	1.464588	-0.649290
H	-0.520811	3.495342	1.081019
H	-3.626683	4.918421	-0.139193
H	-2.438771	4.854805	1.163756
H	-2.085961	5.758955	-0.299013
H	-3.016137	3.922040	-2.417306
H	-1.366258	4.535971	-2.448315
H	-1.673092	2.803161	-2.579748
H	-3.033254	2.907761	1.938224
H	3.531042	2.674983	0.107218
H	2.391052	-0.184605	-1.927936
H	3.067639	1.257140	2.064576
H	2.976382	-1.065705	2.906189
H	-0.043795	-2.149680	-0.063022
H	2.241652	-5.011722	-2.307040
H	-1.923527	-3.719492	0.008844
H	0.328616	-6.569432	-2.252318
H	-1.762183	-5.936155	-1.078910

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	1.722233
Cl2	C15	1.721534
F3	C23	1.335070
O4	C16	1.423765
O4	C14	1.345240
O5	C14	1.205825
O6	C24	1.375242
O6	C21	1.365201
N7	C18	1.150044
C8	C12	1.508788
C8	C10	1.515997
C8	C11	1.509285
C8	C9	1.495140
C9	C13	1.467488
C9	H30	1.084177
C9	C10	1.526024
C10	H31	1.083589
C10	C14	1.468776
C11	H32	1.091108
C11	H33	1.089143
C11	H34	1.090844
C12	H37	1.087037
C12	H36	1.091240
C12	H35	1.090992
C13	C15	1.327473
C13	H38	1.083241
C16	C17	1.509508
C16	H39	1.092303
C16	C18	1.465391
C17	C19	1.389244
C17	C20	1.389981
C19	H40	1.082566
C19	C21	1.383395
C20	H41	1.082215
C20	C22	1.385119
C21	C23	1.388620
C22	C23	1.377638
C22	H42	1.081836
C24	C25	1.388236
C24	C26	1.388697
C25	C27	1.389416
C25	H43	1.082998
C26	H44	1.082621
C26	C28	1.385897
C27	H45	1.082263
C27	C29	1.387073
C28	H46	1.082054
C28	C29	1.389317
C29	H47	1.081604

Solvation input


CPCM Dielectric	-0.04051712Eh
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	-2149.92349075	Eh
Nuclear Repulsion	3025.88264919	Eh
Electronic Energy	-5175.80613993	Eh
One Electron Energy	-8965.77384093	Eh
Two Electron Energy	3789.96770099	Eh
Potential Energy	-4293.38025437	Eh
Kinetic Energy	2143.45676362	Eh
Virial Ratio	2.00301696
Dispersion correction	-0.025294755	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.09300	0.47915	-0.61385
y	16.15925	-14.33564	1.82361
z	-13.38575	15.87401	2.48826
μ [Debye]			7.99507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92349075	Eh
Final Single Point Energy	-2149.9487855
CPCM Dielectric	-0.04051712	Eh
Nuclear Repulsion	3025.88264919	Eh
Dispersion correction	-0.025294755	Eh

Report data

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