Cyfluthrin_CONF107_water

Title:	Cyfluthrin_CONF107_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455195
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_CONF107_water
Cl	-5.206754	2.724403	0.984955
Cl	-5.288013	5.288255	-0.335228
F	3.523944	-3.650445	-1.304019
O	1.111580	2.069460	-0.155819
O	-0.434496	0.759455	0.786174
O	3.239477	-3.263600	1.390915
N	4.233154	2.938303	0.448587
C	-1.966144	1.591258	-1.860998
C	-2.555690	2.278330	-0.663047
C	-1.061167	2.345221	-0.903589
C	-2.126220	2.199770	-3.232641
C	-1.966488	0.082818	-1.881421
C	-3.332379	3.518178	-0.787074
C	-0.148977	1.628745	0.001746
C	-4.454467	3.794422	-0.135192
C	2.114341	1.416889	0.609109
C	2.450742	0.042383	0.079762
C	3.288919	2.285089	0.512509
C	2.616985	-1.009267	0.970263
C	2.621478	-0.160216	-1.283059
C	2.984139	-2.259172	0.503445
C	2.969309	-1.414725	-1.758863
C	3.159514	-2.443788	-0.862315
C	2.503606	-4.424542	1.337062
C	3.081541	-5.538061	1.932649
C	1.242112	-4.497465	0.764255
C	2.389723	-6.738849	1.945898
C	0.565080	-5.710909	0.780855
C	1.131015	-6.834073	1.365183
H	-2.858718	1.609969	0.134759
H	-0.670872	3.280536	-1.288039
H	-3.106884	1.954088	-3.643585
H	-2.021708	3.283603	-3.236258
H	-1.372458	1.796854	-3.910575
H	-2.009275	-0.363974	-0.890584
H	-2.837804	-0.270840	-2.434635
H	-1.077783	-0.296591	-2.388956
H	-2.961811	4.281350	-1.461126
H	1.834716	1.359181	1.666009
H	2.477838	-0.859384	2.034103
H	2.494306	0.652464	-1.986097
H	3.111177	-1.588255	-2.817304
H	4.064544	-5.461898	2.379832
H	0.775430	-3.629740	0.315093
H	2.843225	-7.606168	2.407496
H	-0.417858	-5.769388	0.332112
H	0.596341	-7.774350	1.370328

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	1.722093
Cl2	C15	1.722310
F3	C23	1.335639
O4	C16	1.420033
O4	C14	1.344641
O5	C14	1.205203
O6	C21	1.364433
O6	C24	1.375570
N7	C18	1.149937
C8	C12	1.508578
C8	C10	1.517918
C8	C11	1.509078
C8	C9	1.501572
C9	C10	1.515234
C9	C13	1.468282
C9	H30	1.083987
C10	H31	1.083949
C10	C14	1.471414
C11	H34	1.090914
C11	H33	1.088866
C11	H32	1.091300
C12	H37	1.091485
C12	H36	1.091014
C12	H35	1.087755
C13	C15	1.326779
C13	H38	1.083558
C16	H39	1.094787
C16	C18	1.463809
C16	C17	1.510841
C17	C20	1.388336
C17	C19	1.388019
C19	H40	1.083320
C19	C21	1.383829
C20	H41	1.082074
C20	C22	1.386062
C21	C23	1.389295
C22	H42	1.081913
C22	C23	1.378023
C24	C26	1.387369
C24	C25	1.388761
C25	H43	1.082621
C25	C27	1.385886
C26	H44	1.082814
C26	C28	1.389638
C27	C29	1.389476
C27	H45	1.082118
C28	H46	1.082108
C28	C29	1.386802
C29	H47	1.081676

Solvation input


CPCM Dielectric	-0.03941388Eh
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	-2149.92550068	Eh
Nuclear Repulsion	2864.34365172	Eh
Electronic Energy	-5014.26915240	Eh
One Electron Energy	-8641.68524244	Eh
Two Electron Energy	3627.41609004	Eh
Potential Energy	-4293.37065817	Eh
Kinetic Energy	2143.44515749	Eh
Virial Ratio	2.00302333
Dispersion correction	-0.023824353	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.77556	-10.79354	-1.01797
y	-21.65965	21.16985	-0.48979
z	-11.99062	10.42585	-1.56477
μ [Debye]			4.90553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92550068	Eh
Final Single Point Energy	-2149.94932503
CPCM Dielectric	-0.03941388	Eh
Nuclear Repulsion	2864.34365172	Eh
Dispersion correction	-0.023824353	Eh

Report data

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