Cyhalothrin_CONF34_water

Title:	Cyhalothrin_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456043
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_CONF34_water
Cl	2.740307	-4.471247	0.530067
F	5.597898	-3.954833	-0.111894
F	5.262124	-2.496486	-1.658338
F	4.550589	-4.516494	-1.897418
O	-1.362936	-0.014979	-1.487485
O	-1.420256	-1.565886	0.119922
O	-3.484063	3.770437	1.360762
N	-3.389471	1.075546	-3.850529
C	1.370716	-0.238493	0.779697
C	1.559805	-1.592323	0.150770
C	0.666488	-0.566863	-0.519777
C	0.616362	-0.190311	2.084764
C	2.456232	0.804992	0.683825
C	2.821948	-1.971346	-0.485485
C	-0.787029	-0.801963	-0.563399
C	3.410033	-3.157289	-0.372743
C	-2.779020	-0.094155	-1.594737
C	4.709496	-3.523495	-1.014479
C	-3.494035	0.590461	-0.453491
C	-3.101151	0.567738	-2.859787
C	-3.105476	1.867533	-0.068262
C	-4.548502	-0.052021	0.178492
C	-3.784051	2.493780	0.967585
C	-5.224798	0.594635	1.203014
C	-4.842681	1.863150	1.607925
C	-2.165774	4.152800	1.447547
C	-1.821827	5.395064	0.936892
C	-1.219431	3.351732	2.073100
C	-0.511926	5.839705	1.056715
C	0.088016	3.803875	2.175908
C	0.448184	5.046178	1.669230
H	1.028745	-2.392203	0.653073
H	1.068772	-0.065906	-1.392624
H	-0.067312	-1.024985	2.220048
H	1.328707	-0.215108	2.910633
H	0.046055	0.735199	2.170241
H	2.940046	0.832746	-0.291340
H	2.031845	1.794197	0.864236
H	3.224433	0.630517	1.438679
H	3.323447	-1.220999	-1.085246
H	-3.111307	-1.133955	-1.678036
H	-2.291629	2.372336	-0.575997
H	-4.840645	-1.048222	-0.127245
H	-6.047367	0.100745	1.702203
H	-5.362346	2.365615	2.413556
H	-2.571434	6.008842	0.454005
H	-1.496290	2.388452	2.483388
H	-0.242628	6.809470	0.659480
H	0.826476	3.180092	2.662961
H	1.468937	5.393582	1.755132

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	1.729186
F2	C18	1.337898
F3	C18	1.332179
F4	C18	1.338238
O5	C17	1.422345
O5	C15	1.343483
O6	C15	1.204775
O7	C26	1.375361
O7	C23	1.369100
N8	C20	1.150029
C9	C10	1.504712
C9	C11	1.514066
C9	C13	1.508773
C9	C12	1.508168
C10	H32	1.083578
C10	C14	1.463381
C10	C11	1.516317
C11	H33	1.083814
C11	C15	1.473053
C12	H34	1.087379
C12	H35	1.090922
C12	H36	1.090470
C13	H37	1.088941
C13	H39	1.091045
C13	H38	1.091411
C14	C16	1.328539
C14	H40	1.083621
C16	C18	1.494836
C17	C19	1.510757
C17	C20	1.463633
C17	H41	1.094777
C19	C22	1.387114
C19	C21	1.389350
C21	H42	1.083959
C21	C23	1.387670
C22	H43	1.082238
C22	C24	1.387511
C23	C25	1.388678
C24	C25	1.385315
C24	H44	1.081544
C25	H45	1.082388
C26	C28	1.388737
C26	C27	1.386466
C27	C29	1.388490
C27	H46	1.082504
C28	H47	1.083003
C28	C30	1.387235
C29	H48	1.082017
C29	C31	1.388046
C30	C31	1.389158
C30	H49	1.082427
C31	H50	1.081668

Solvation input


CPCM Dielectric	-0.04070778Eh
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	-1928.17604643	Eh
Nuclear Repulsion	3153.42988112	Eh
Electronic Energy	-5081.60592754	Eh
One Electron Energy	-8913.04979917	Eh
Two Electron Energy	3831.44387163	Eh
Potential Energy	-3849.77341893	Eh
Kinetic Energy	1921.59737251	Eh
Virial Ratio	2.00342354
Dispersion correction	-0.027154634	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.34084	26.74085	0.40001
y	40.15356	-39.09729	1.05627
z	18.17820	-16.63916	1.53904
μ [Debye]			4.85235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17604643	Eh
Final Single Point Energy	-1928.20320106
CPCM Dielectric	-0.04070778	Eh
Nuclear Repulsion	3153.42988112	Eh
Dispersion correction	-0.027154634	Eh

Report data

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