Cyfluthrin_beta_CONF65_water

Title:	Cyfluthrin_beta_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455667
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_CONF65_water
Cl	-3.040198	5.290937	-1.484597
Cl	-4.845765	5.626493	0.738940
F	2.891132	-3.023659	-2.562433
O	0.743686	1.096436	1.649976
O	0.715388	2.125831	-0.334699
O	0.814600	-3.329434	-0.821115
N	2.946159	-0.139449	3.759413
C	-2.318266	1.123352	0.026485
C	-2.199600	2.621924	-0.036466
C	-1.317420	1.842812	0.910962
C	-1.848770	0.334430	-1.170800
C	-3.486800	0.482700	0.733758
C	-3.226163	3.504961	0.530086
C	0.126255	1.737243	0.641492
C	-3.641679	4.645099	-0.006339
C	2.118380	0.790357	1.461546
C	2.337547	-0.244814	0.382943
C	2.567911	0.276313	2.756686
C	1.503718	-1.355411	0.311387
C	3.366221	-0.082897	-0.531550
C	1.687880	-2.288003	-0.691448
C	3.570619	-1.027841	-1.526937
C	2.725668	-2.112319	-1.600100
C	1.265798	-4.614403	-0.630642
C	2.426342	-4.914129	0.068756
C	0.466948	-5.624165	-1.151366
C	2.787004	-6.245741	0.234775
C	0.838092	-6.947213	-0.970545
C	2.001400	-7.265929	-0.280850
H	-1.698525	2.993245	-0.923146
H	-1.578954	1.867208	1.963046
H	-2.685917	0.177079	-1.852738
H	-1.061288	0.830418	-1.734769
H	-1.482120	-0.648352	-0.867269
H	-3.243086	-0.548064	0.995334
H	-3.764084	0.994838	1.654028
H	-4.361477	0.461217	0.081548
H	-3.681703	3.214485	1.469133
H	2.701523	1.691540	1.244454
H	0.696164	-1.501779	1.018752
H	4.009588	0.785455	-0.479430
H	4.365799	-0.910811	-2.251084
H	3.046928	-4.134523	0.492315
H	-0.436859	-5.373431	-1.692104
H	3.692781	-6.480411	0.778351
H	0.214868	-7.732293	-1.378154
H	2.290579	-8.299433	-0.145963

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	1.721666
Cl2	C15	1.722904
F3	C23	1.335666
O4	C16	1.420906
O4	C14	1.344952
O5	C14	1.204586
O6	C24	1.375138
O6	C21	1.365288
N7	C18	1.149518
C8	C9	1.504581
C8	C10	1.517107
C8	C12	1.508689
C8	C11	1.508746
C9	C13	1.467844
C9	H30	1.084047
C9	C10	1.510919
C10	H31	1.084378
C10	C14	1.472398
C11	H33	1.088206
C11	H32	1.091153
C11	H34	1.091982
C12	H36	1.089068
C12	H35	1.091005
C12	H37	1.091283
C13	H38	1.083375
C13	C15	1.326771
C16	C17	1.510959
C16	C18	1.464140
C16	H39	1.095133
C17	C20	1.385888
C17	C19	1.390617
C19	C21	1.381782
C19	H40	1.083482
C20	C22	1.387621
C20	H41	1.081976
C21	C23	1.390510
C22	C23	1.376731
C22	H42	1.081848
C24	C25	1.387752
C24	C26	1.388861
C25	C27	1.389543
C25	H43	1.082735
C26	H44	1.082651
C26	C28	1.385965
C27	C29	1.387021
C27	H45	1.082117
C28	C29	1.389440
C28	H46	1.082083
C29	H47	1.081642

Solvation input


CPCM Dielectric	-0.03925843Eh
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	-2149.92522670	Eh
Nuclear Repulsion	2896.57273659	Eh
Electronic Energy	-5046.49796329	Eh
One Electron Energy	-8706.35423728	Eh
Two Electron Energy	3659.85627399	Eh
Potential Energy	-4293.37205517	Eh
Kinetic Energy	2143.44682846	Eh
Virial Ratio	2.00302242
Dispersion correction	-0.024778134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.43605	-5.71019	-0.27414
y	-33.02402	32.42571	-0.59832
z	2.57118	-2.78787	-0.21669
μ [Debye]			1.76117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9252267	Eh
Final Single Point Energy	-2149.95000484
CPCM Dielectric	-0.03925843	Eh
Nuclear Repulsion	2896.57273659	Eh
Dispersion correction	-0.024778134	Eh

Report data

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