Cyfluthrin_beta_CONF66_water

Title:	Cyfluthrin_beta_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455668
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_CONF66_water
Cl	-3.264473	5.243143	-1.395294
Cl	-4.981188	5.515451	0.906089
F	2.715571	-3.089845	-2.643054
O	0.797609	1.174689	1.530473
O	0.622496	2.171672	-0.462949
O	0.847836	-3.398420	-0.680363
N	3.173663	0.088676	3.527919
C	-2.347545	1.093317	0.089675
C	-2.282747	2.594004	0.003230
C	-1.323126	1.856101	0.907871
C	-1.915962	0.300870	-1.119773
C	-3.453107	0.424881	0.867753
C	-3.305796	3.447660	0.619136
C	0.103946	1.784401	0.553159
C	-3.778149	4.576432	0.106353
C	2.162695	0.889777	1.254775
C	2.323021	-0.185676	0.206749
C	2.717189	0.445925	2.534670
C	1.547876	-1.338337	0.278216
C	3.232679	-0.018562	-0.824885
C	1.673226	-2.311150	-0.694248
C	3.381299	-1.003829	-1.791146
C	2.598552	-2.134042	-1.717194
C	1.387789	-4.645555	-0.469876
C	0.611887	-5.723060	-0.876560
C	2.615555	-4.843266	0.145491
C	1.075277	-7.012217	-0.666240
C	3.066983	-6.142235	0.344038
C	2.305554	-7.229562	-0.058373
H	-1.846119	2.972625	-0.913899
H	-1.523593	1.886827	1.973048
H	-1.483885	-0.656258	-0.820179
H	-2.785330	0.088806	-1.744019
H	-1.189993	0.820749	-1.741732
H	-3.697005	0.940403	1.795553
H	-4.360955	0.365577	0.265063
H	-3.160718	-0.593472	1.127980
H	-3.710181	3.143095	1.576939
H	2.707389	1.791949	0.956125
H	0.831667	-1.486857	1.077722
H	3.827633	0.883132	-0.885815
H	4.085245	-0.884841	-2.604026
H	-0.345103	-5.550668	-1.352560
H	3.219538	-4.009022	0.479538
H	0.470197	-7.850675	-0.985171
H	4.024569	-6.297446	0.823440
H	2.665755	-8.236925	0.100947

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	1.721427
Cl2	C15	1.722973
F3	C23	1.335840
O4	C16	1.421494
O4	C14	1.344641
O5	C14	1.204719
O6	C24	1.375209
O6	C21	1.365144
N7	C18	1.150017
C8	C9	1.504571
C8	C10	1.516812
C8	C12	1.508138
C8	C11	1.508973
C9	H30	1.084031
C9	C13	1.467889
C9	C10	1.511208
C10	C14	1.472242
C10	H31	1.084312
C11	H34	1.088181
C11	H33	1.091080
C11	H32	1.092035
C12	H37	1.090987
C12	H35	1.089065
C12	H36	1.091302
C13	H38	1.083362
C13	C15	1.326722
C16	H39	1.095353
C16	C18	1.463762
C16	C17	1.510186
C17	C19	1.390893
C17	C20	1.385523
C19	H40	1.083616
C19	C21	1.381218
C20	C22	1.387984
C20	H41	1.082005
C21	C23	1.390688
C22	C23	1.376787
C22	H42	1.081884
C24	C26	1.387507
C24	C25	1.388680
C25	H43	1.082647
C25	C27	1.385962
C26	C28	1.389435
C26	H44	1.082749
C27	C29	1.389361
C27	H45	1.082059
C28	C29	1.387079
C28	H46	1.082076
C29	H47	1.081623

Solvation input


CPCM Dielectric	-0.03900451Eh
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	-2149.92533782	Eh
Nuclear Repulsion	2894.39005925	Eh
Electronic Energy	-5044.31539708	Eh
One Electron Energy	-8701.96846601	Eh
Two Electron Energy	3657.65306893	Eh
Potential Energy	-4293.37669652	Eh
Kinetic Energy	2143.45135870	Eh
Virial Ratio	2.00302035
Dispersion correction	-0.024749127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.88278	-7.15996	-0.27719
y	-32.78491	32.13745	-0.64746
z	2.82019	-3.07689	-0.25670
μ [Debye]			1.90538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92533782	Eh
Final Single Point Energy	-2149.95008695
CPCM Dielectric	-0.03900451	Eh
Nuclear Repulsion	2894.39005925	Eh
Dispersion correction	-0.024749127	Eh

Report data

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