Cyhalothrin_CONF305_water

Title:	Cyhalothrin_CONF305_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456039
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF305_water
Cl	2.741663	0.267661	1.696572
F	4.661551	-3.103626	1.724246
F	4.266018	-1.728890	3.329247
F	5.431468	-1.094846	1.644427
O	-1.618380	-1.323311	0.056707
O	-2.117374	-3.426628	-0.486561
O	-2.250064	3.810570	-0.219337
N	-4.413790	-1.231860	-1.884357
C	0.923159	-2.003889	-1.633395
C	1.179988	-1.695277	-0.180877
C	0.152371	-2.741889	-0.560655
C	0.266609	-0.925826	-2.460859
C	1.913460	-2.828236	-2.417711
C	2.402593	-2.126900	0.497152
C	-1.293690	-2.557401	-0.335549
C	3.130969	-1.373202	1.313072
C	-2.987820	-1.026300	0.300813
C	4.374412	-1.833501	2.000711
C	-3.022826	0.381766	0.832771
C	-3.770352	-1.156975	-0.933776
C	-2.657406	1.433944	-0.001037
C	-3.336029	0.601957	2.163974
C	-2.584832	2.715512	0.521933
C	-3.278562	1.895500	2.667702
C	-2.896534	2.949994	1.858217
C	-1.557553	3.673451	-1.400991
C	-2.070259	4.319564	-2.514737
C	-0.358830	2.974423	-1.467377
C	-1.371167	4.267746	-3.712981
C	0.320440	2.916746	-2.675815
C	-0.179755	3.561606	-3.800165
H	0.781946	-0.742985	0.146185
H	0.447500	-3.777444	-0.432635
H	-0.365393	-0.255364	-1.881520
H	1.036933	-0.316062	-2.935648
H	-0.340381	-1.365137	-3.254106
H	2.323085	-3.660673	-1.847567
H	1.430867	-3.244822	-3.302980
H	2.744725	-2.206952	-2.754306
H	2.737407	-3.142282	0.321875
H	-3.411360	-1.719629	1.033522
H	-2.429199	1.246731	-1.043594
H	-3.614609	-0.225075	2.803727
H	-3.520328	2.081243	3.705315
H	-2.840013	3.955689	2.254447
H	-3.003476	4.863257	-2.441998
H	0.044870	2.479861	-0.592391
H	-1.767800	4.776439	-4.581671
H	1.252025	2.369153	-2.733468
H	0.358834	3.516665	-4.737137

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	C16	1.729469
F2	C18	1.331202
F3	C18	1.337049
F4	C18	1.337878
O5	C17	1.422382
O5	C15	1.335016
O6	C15	1.206986
O7	C23	1.364076
O7	C26	1.376473
N8	C20	1.150315
C9	C10	1.506987
C9	C13	1.508441
C9	C11	1.513119
C9	C12	1.509296
C10	H32	1.082713
C10	C14	1.463142
C10	C11	1.515132
C11	H33	1.084373
C11	C15	1.475060
C12	H36	1.091179
C12	H35	1.091163
C12	H34	1.088384
C13	H39	1.091005
C13	H37	1.088948
C13	H38	1.090936
C14	H40	1.083431
C14	C16	1.328276
C16	C18	1.493611
C17	C19	1.505608
C17	H41	1.094054
C17	C20	1.467529
C19	C21	1.391347
C19	C22	1.385165
C21	C23	1.386067
C21	H42	1.083537
C22	H43	1.082069
C22	C24	1.389352
C23	C25	1.392047
C24	C25	1.383174
C24	H44	1.081477
C25	H45	1.082412
C26	C28	1.389239
C26	C27	1.385915
C27	H46	1.082491
C27	C29	1.388238
C28	H47	1.083128
C28	C30	1.387464
C29	H48	1.081993
C29	C31	1.387695
C30	C31	1.389317
C30	H49	1.082143
C31	H50	1.081672

Solvation input


CPCM Dielectric	-0.04313700Eh
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	-1928.17485375	Eh
Nuclear Repulsion	3226.72195377	Eh
Electronic Energy	-5154.89680752	Eh
One Electron Energy	-9059.50085596	Eh
Two Electron Energy	3904.60404844	Eh
Potential Energy	-3849.78881386	Eh
Kinetic Energy	1921.61396011	Eh
Virial Ratio	2.00341426
Dispersion correction	-0.027431525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.83836	25.82882	0.99046
y	9.26047	-8.88049	0.37997
z	-28.93384	29.14050	0.20666
μ [Debye]			2.74714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17485375	Eh
Final Single Point Energy	-1928.20228528
CPCM Dielectric	-0.043137	Eh
Nuclear Repulsion	3226.72195377	Eh
Dispersion correction	-0.027431525	Eh

Report data

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