Cyfluthrin_CONF204_octanol

Title:	Cyfluthrin_CONF204_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455082
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_CONF204_octanol
Cl	-2.231120	4.260061	-1.078786
Cl	-5.075841	4.181007	-1.568297
F	4.383868	-3.545965	0.939262
O	0.751271	1.208941	-1.064039
O	0.272416	1.582535	1.089726
O	1.804401	-3.522644	0.155206
N	3.284180	2.053136	-3.008913
C	-2.398164	0.109019	0.204987
C	-2.633100	1.567466	0.390756
C	-1.483220	1.123028	-0.478849
C	-3.293945	-0.666410	-0.728706
C	-1.908887	-0.708025	1.373331
C	-3.789792	2.249144	-0.230763
C	-0.101032	1.339001	-0.027959
C	-3.707934	3.404737	-0.873553
C	2.133735	1.296950	-0.786850
C	2.723537	-0.022170	-0.323790
C	2.760338	1.717705	-2.043446
C	1.965625	-1.181915	-0.309016
C	4.053489	-0.058099	0.082837
C	2.531067	-2.369531	0.129274
C	4.629743	-1.247475	0.494945
C	3.858311	-2.392859	0.521390
C	0.836432	-3.644370	1.119189
C	0.924267	-3.012541	2.353309
C	-0.244478	-4.461760	0.816299
C	-0.086053	-3.207282	3.285982
C	-1.243122	-4.648631	1.760484
C	-1.172273	-4.020748	2.997474
H	-2.345772	1.965152	1.361525
H	-1.624280	1.200608	-1.550829
H	-3.611328	-0.082233	-1.593064
H	-2.776704	-1.552519	-1.100689
H	-4.191242	-1.003532	-0.205945
H	-1.318485	-1.558414	1.028496
H	-1.307937	-0.138338	2.078958
H	-2.765331	-1.104252	1.922138
H	-4.768288	1.791448	-0.136413
H	2.342743	2.074940	-0.043238
H	0.933018	-1.199546	-0.635050
H	4.653288	0.843952	0.076711
H	5.665205	-1.282130	0.808668
H	1.763041	-2.374110	2.600717
H	-0.300467	-4.945622	-0.151033
H	-0.016707	-2.714145	4.247257
H	-2.085816	-5.284271	1.520713
H	-1.956711	-4.164347	3.728911

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	1.718918
Cl2	C15	1.719428
F3	C23	1.334347
O4	C16	1.412723
O4	C14	1.347886
O5	C14	1.203325
O6	C21	1.363226
O6	C24	1.371512
N7	C18	1.148499
C8	C10	1.527406
C8	C9	1.488883
C8	C12	1.507309
C8	C11	1.508475
C9	C10	1.508629
C9	H30	1.087706
C9	C13	1.479496
C10	H31	1.084001
C10	C14	1.469826
C11	H33	1.091375
C11	H34	1.091821
C11	H32	1.090463
C12	H36	1.087931
C12	H37	1.091642
C12	H35	1.091168
C13	H38	1.084362
C13	C15	1.324868
C16	C17	1.517356
C16	C18	1.465844
C16	H39	1.096317
C17	C19	1.385517
C17	C20	1.391190
C19	H40	1.082999
C19	C21	1.386454
C20	H41	1.083279
C20	C22	1.384383
C21	C23	1.384152
C22	C23	1.381199
C22	H42	1.082499
C24	C26	1.388609
C24	C25	1.389235
C25	H43	1.082750
C25	C27	1.388722
C26	H44	1.083046
C26	C28	1.386974
C27	H45	1.082609
C27	C29	1.387385
C28	C29	1.389029
C28	H46	1.082433
C29	H47	1.082111

Solvation input


CPCM Dielectric	-0.03171506Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.93569434	Eh
Nuclear Repulsion	3021.51914040	Eh
Electronic Energy	-5171.45483474	Eh
One Electron Energy	-8955.92546502	Eh
Two Electron Energy	3784.47063028	Eh
Potential Energy	-4293.40275254	Eh
Kinetic Energy	2143.46705820	Eh
Virial Ratio	2.00301784
Dispersion correction	-0.028370794	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.64579	4.19302	-1.45277
y	-26.45733	25.61222	-0.84511
z	15.28349	-13.80836	1.47513
μ [Debye]			5.68406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93569434	Eh
Final Single Point Energy	-2149.96406514
CPCM Dielectric	-0.03171506	Eh
Nuclear Repulsion	3021.5191404	Eh
Dispersion correction	-0.028370794	Eh

Report data

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