Cyfluthrin_CONF71_water

Title:	Cyfluthrin_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455313
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_CONF71_water
Cl	-3.120545	5.801055	-1.138305
Cl	-5.640145	4.426659	-1.433002
F	4.457093	-2.018257	2.608812
O	0.015710	0.252182	-1.128776
O	0.765219	2.294058	-0.598391
O	2.253340	-3.363297	1.961317
N	0.927119	-1.962321	-3.405475
C	-1.745118	2.307403	1.275355
C	-2.085482	3.050047	0.016798
C	-1.485471	1.657563	-0.070468
C	-2.840929	1.680073	2.102053
C	-0.609259	2.836450	2.116042
C	-3.473412	3.221214	-0.429470
C	-0.127178	1.483735	-0.605002
C	-3.995006	4.333468	-0.930051
C	1.310468	-0.108922	-1.602025
C	2.175145	-0.628998	-0.482770
C	1.079167	-1.143423	-2.612390
C	1.796982	-1.781637	0.197021
C	3.318527	0.061704	-0.108953
C	2.575043	-2.255445	1.237484
C	4.094927	-0.400895	0.943847
C	3.718224	-1.552833	1.598903
C	1.875980	-4.508325	1.296655
C	0.906956	-5.292516	1.903807
C	2.462676	-4.896296	0.099242
C	0.520887	-6.481753	1.302117
C	2.058005	-6.083499	-0.494795
C	1.087023	-6.878873	0.098545
H	-1.403710	3.856888	-0.227196
H	-2.173773	0.860948	-0.327396
H	-3.305875	2.427462	2.747099
H	-3.623446	1.222260	1.498825
H	-2.424436	0.901483	2.742783
H	-0.087497	2.022040	2.621162
H	0.120159	3.409514	1.549355
H	-1.012792	3.495933	2.886186
H	-4.135338	2.366901	-0.352412
H	1.802463	0.730589	-2.102177
H	0.899543	-2.321183	-0.084288
H	3.611595	0.959895	-0.635869
H	4.990782	0.124410	1.247360
H	0.461552	-4.976933	2.838404
H	3.227408	-4.291175	-0.370883
H	-0.235063	-7.094099	1.775554
H	2.512165	-6.386773	-1.428805
H	0.776785	-7.802019	-0.371926

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	1.721006
Cl2	C15	1.722825
F3	C23	1.335089
O4	C14	1.345912
O4	C16	1.425047
O5	C14	1.205421
O6	C21	1.361897
O6	C24	1.376686
N7	C18	1.150085
C8	C9	1.500444
C8	C12	1.508914
C8	C10	1.516888
C8	C11	1.509230
C9	H30	1.084130
C9	C13	1.467925
C9	C10	1.518763
C10	C14	1.470001
C10	H31	1.083682
C11	H33	1.088949
C11	H34	1.090965
C11	H32	1.091260
C12	H37	1.091274
C12	H36	1.087008
C12	H35	1.091167
C13	C15	1.326556
C13	H38	1.083483
C16	C17	1.506943
C16	H39	1.094070
C16	C18	1.464421
C17	C20	1.387130
C17	C19	1.390575
C19	C21	1.382909
C19	H40	1.084270
C20	C22	1.387510
C20	H41	1.081793
C21	C23	1.389658
C22	C23	1.377666
C22	H42	1.081953
C24	C25	1.386577
C24	C26	1.388716
C25	H43	1.082335
C25	C27	1.387575
C26	C28	1.387836
C26	H44	1.082591
C27	H45	1.081929
C27	C29	1.388092
C28	C29	1.388336
C28	H46	1.081948
C29	H47	1.081568

Solvation input


CPCM Dielectric	-0.03723853Eh
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	-2149.92512596	Eh
Nuclear Repulsion	2863.96675848	Eh
Electronic Energy	-5013.89188444	Eh
One Electron Energy	-8641.05940015	Eh
Two Electron Energy	3627.16751571	Eh
Potential Energy	-4293.37282985	Eh
Kinetic Energy	2143.44770389	Eh
Virial Ratio	2.00302196
Dispersion correction	-0.023474252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.07311	-8.30318	-0.23007
y	-22.22611	22.15930	-0.06681
z	13.82532	-12.73295	1.09237
μ [Debye]			2.84258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92512596	Eh
Final Single Point Energy	-2149.94860021
CPCM Dielectric	-0.03723853	Eh
Nuclear Repulsion	2863.96675848	Eh
Dispersion correction	-0.023474252	Eh

Report data

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