Cyfluthrin_CONF76_water

Title:	Cyfluthrin_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455315
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_CONF76_water
Cl	-2.955793	5.767150	0.833662
Cl	-4.827270	5.703512	-1.360523
F	2.701759	-3.205553	2.636470
O	0.599348	1.022573	-1.477037
O	0.562968	2.148922	0.453398
O	0.888804	-3.626328	0.628640
N	2.879034	-0.083170	-3.585830
C	-2.490738	1.319123	0.212818
C	-2.312320	2.794114	-0.004680
C	-1.462431	1.816084	-0.788631
C	-3.683654	0.600104	-0.368932
C	-2.054453	0.752282	1.541255
C	-3.303265	3.595052	-0.732037
C	-0.022618	1.714830	-0.506438
C	-3.643381	4.845692	-0.448101
C	1.976870	0.733880	-1.272489
C	2.189279	-0.332110	-0.225603
C	2.465485	0.280243	-2.576242
C	1.477269	-1.524726	-0.303954
C	3.086258	-0.120453	0.809528
C	1.649727	-2.494555	0.665026
C	3.276538	-1.096998	1.777188
C	2.549892	-2.263779	1.701237
C	1.509307	-4.853016	0.569217
C	2.771903	-5.031266	0.021922
C	0.784602	-5.931309	1.056666
C	3.313139	-6.309579	-0.018746
C	1.336409	-7.201723	1.001779
C	2.604320	-7.397558	0.469912
H	-1.793465	3.305514	0.798160
H	-1.731796	1.661071	-1.827093
H	-3.482771	-0.471135	-0.419614
H	-4.560631	0.742686	0.265107
H	-3.936688	0.931210	-1.374923
H	-1.688781	-0.269681	1.424402
H	-1.278070	1.338730	2.028170
H	-2.910234	0.720866	2.218166
H	-3.804100	3.136096	-1.575979
H	2.539097	1.637051	-1.013058
H	0.777172	-1.709275	-1.110359
H	3.639648	0.807184	0.870734
H	3.969304	-0.944835	2.594402
H	3.335410	-4.197120	-0.376812
H	-0.200355	-5.775432	1.477523
H	4.298981	-6.449700	-0.442126
H	0.772001	-8.041141	1.385596
H	3.034483	-8.389176	0.435249

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	1.721853
Cl2	C15	1.723358
F3	C23	1.335913
O4	C14	1.344665
O4	C16	1.422234
O5	C14	1.205252
O6	C21	1.364272
O6	C24	1.375979
N7	C18	1.149939
C8	C11	1.509460
C8	C12	1.508774
C8	C9	1.501578
C8	C10	1.518975
C9	H30	1.084109
C9	C13	1.467148
C9	C10	1.514409
C10	C14	1.470696
C10	H31	1.083969
C11	H33	1.091524
C11	H32	1.091089
C11	H34	1.088887
C12	H36	1.088016
C12	H35	1.091686
C12	H37	1.091584
C13	H38	1.083381
C13	C15	1.326800
C16	C17	1.509113
C16	C18	1.464344
C16	H39	1.095044
C17	C20	1.385953
C17	C19	1.391197
C19	H40	1.083736
C19	C21	1.381750
C20	C22	1.387881
C20	H41	1.081895
C21	C23	1.391865
C22	H42	1.082089
C22	C23	1.376648
C24	C26	1.387631
C24	C25	1.387607
C25	C27	1.388767
C25	H43	1.082741
C26	C28	1.386166
C26	H44	1.082386
C27	C29	1.387411
C27	H45	1.082021
C28	C29	1.388824
C28	H46	1.081894
C29	H47	1.081456

Solvation input


CPCM Dielectric	-0.03843981Eh
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	-2149.92566640	Eh
Nuclear Repulsion	2871.22357661	Eh
Electronic Energy	-5021.14924301	Eh
One Electron Energy	-8655.69783831	Eh
Two Electron Energy	3634.54859530	Eh
Potential Energy	-4293.36979109	Eh
Kinetic Energy	2143.44412469	Eh
Virial Ratio	2.00302389
Dispersion correction	-0.024001430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.46704	-5.85375	-0.38671
y	-33.09217	32.39156	-0.70061
z	2.91961	-2.27565	0.64397
μ [Debye]			2.61087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9256664	Eh
Final Single Point Energy	-2149.94966783
CPCM Dielectric	-0.03843981	Eh
Nuclear Repulsion	2871.22357661	Eh
Dispersion correction	-0.024001430	Eh

Report data

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