Cyhalothrin_CONF27_water

Title:	Cyhalothrin_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456034
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_CONF27_water
Cl	1.770177	0.214862	-1.085425
F	4.636894	-0.129484	-0.222400
F	4.193427	-1.174039	1.608513
F	3.474340	0.832736	1.307152
O	-2.280657	-2.267899	-0.242941
O	-2.359918	-2.382236	1.983136
O	-0.937961	2.569887	-1.145927
N	-4.441880	-1.628315	-2.654245
C	0.244491	-3.980911	-0.149749
C	0.606431	-2.526582	-0.106103
C	-0.389522	-3.102252	0.901952
C	-0.528056	-4.473411	-1.349754
C	1.214977	-5.010173	0.381017
C	1.868915	-2.020601	0.426057
C	-1.761785	-2.572843	0.952375
C	2.433536	-0.867203	0.087132
C	-3.457221	-1.465323	-0.240152
C	3.689497	-0.340571	0.698418
C	-3.127141	-0.031774	0.099609
C	-3.994385	-1.567511	-1.596757
C	-2.160262	0.633003	-0.646584
C	-3.746251	0.596180	1.168977
C	-1.832966	1.939632	-0.327004
C	-3.405031	1.906418	1.478770
C	-2.453953	2.586714	0.736486
C	0.034293	3.385132	-0.623911
C	0.399813	4.483537	-1.390027
C	0.682533	3.105007	0.572663
C	1.429138	5.306576	-0.956245
C	1.702941	3.943822	0.998559
C	2.081987	5.044355	0.240414
H	0.159363	-1.929834	-0.891846
H	0.001792	-3.252699	1.901350
H	-1.083024	-3.691455	-1.861907
H	0.169882	-4.900854	-2.071594
H	-1.228025	-5.259715	-1.063026
H	1.981700	-5.228233	-0.363764
H	1.713029	-4.696987	1.297568
H	0.687997	-5.939988	0.599141
H	2.366828	-2.616856	1.180888
H	-4.213975	-1.861524	0.443403
H	-1.667593	0.149652	-1.482435
H	-4.489115	0.070985	1.754899
H	-3.887285	2.405773	2.308178
H	-2.206809	3.611742	0.981741
H	-0.112173	4.685906	-2.322405
H	0.410022	2.241519	1.165995
H	1.715701	6.159429	-1.557981
H	2.208992	3.726851	1.930261
H	2.882167	5.689289	0.578056

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	1.727947
F2	C18	1.337918
F3	C18	1.332999
F4	C18	1.339216
O5	C17	1.424233
O5	C15	1.338282
O6	C15	1.206881
O7	C26	1.372007
O7	C23	1.367074
N8	C20	1.149883
C9	C13	1.510939
C9	C10	1.499326
C9	C11	1.509996
C9	C12	1.509767
C10	H32	1.083222
C10	C14	1.460506
C10	C11	1.529540
C11	C15	1.471707
C11	H33	1.083770
C12	H36	1.091074
C12	H34	1.087081
C12	H35	1.091274
C13	H37	1.090923
C13	H38	1.089131
C13	H39	1.090799
C14	H40	1.083147
C14	C16	1.328154
C16	C18	1.492799
C17	C19	1.509786
C17	H41	1.094029
C17	C20	1.462657
C19	C21	1.390535
C19	C22	1.386063
C21	C23	1.384389
C21	H42	1.083973
C22	C24	1.388930
C22	H43	1.082119
C23	C25	1.391169
C24	C25	1.385041
C24	H44	1.081592
C25	H45	1.082549
C26	C28	1.389415
C26	C27	1.388176
C27	C29	1.387469
C27	H46	1.082780
C28	C30	1.387887
C28	H47	1.082551
C29	H48	1.082388
C29	C31	1.388151
C30	H49	1.082235
C30	C31	1.389112
C31	H50	1.081772

Solvation input


CPCM Dielectric	-0.03998751Eh
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	-1928.17265644	Eh
Nuclear Repulsion	3333.45135293	Eh
Electronic Energy	-5261.62400936	Eh
One Electron Energy	-9273.99834169	Eh
Two Electron Energy	4012.37433233	Eh
Potential Energy	-3849.78586165	Eh
Kinetic Energy	1921.61320521	Eh
Virial Ratio	2.00341351
Dispersion correction	-0.029083096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.63958	19.15490	0.51532
y	-9.61360	8.68606	-0.92754
z	1.20825	0.20435	1.41261
μ [Debye]			4.49068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17265644	Eh
Final Single Point Energy	-1928.20173953
CPCM Dielectric	-0.03998751	Eh
Nuclear Repulsion	3333.45135293	Eh
Dispersion correction	-0.029083096	Eh

Report data

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