Cyhalothrin_CONF85_gas

Title:	Cyhalothrin_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455828
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_CONF85_gas
Cl	5.046154	-1.657205	-1.004618
F	4.193080	-5.383940	-0.332861
F	5.718601	-4.142199	0.541757
F	5.746950	-4.550621	-1.568967
O	-1.155120	-1.162880	0.855608
O	0.364618	0.310655	0.131692
O	-3.293474	4.138741	-0.510265
N	-3.361587	-1.198023	3.324227
C	0.796431	-1.940442	-2.035609
C	1.923041	-1.926749	-1.039878
C	0.492056	-1.980907	-0.553219
C	0.553574	-0.684463	-2.836500
C	0.499143	-3.201324	-2.811644
C	2.780676	-3.094747	-0.822113
C	-0.062838	-0.808906	0.154047
C	4.107227	-3.082000	-0.779167
C	-1.853244	-0.102709	1.493646
C	4.945814	-4.299882	-0.532500
C	-2.692724	0.681469	0.513218
C	-2.693238	-0.735778	2.512825
C	-2.589511	2.061328	0.478724
C	-3.553875	0.014182	-0.350127
C	-3.373506	2.785659	-0.412695
C	-4.308688	0.744770	-1.251404
C	-4.229609	2.128830	-1.283313
C	-3.192650	4.896826	0.623337
C	-2.358960	6.003813	0.574699
C	-3.929873	4.616410	1.767313
C	-2.265427	6.836588	1.679117
C	-3.816843	5.451401	2.867864
C	-2.987180	6.562581	2.831086
H	2.406148	-0.963719	-0.920602
H	0.135507	-2.935649	-0.182519
H	-0.500454	-0.597449	-3.106088
H	0.839424	0.222105	-2.309572
H	1.129515	-0.726534	-3.762077
H	0.592532	-4.107873	-2.214883
H	-0.519970	-3.172572	-3.199266
H	1.176183	-3.293775	-3.662051
H	2.294852	-4.050781	-0.672810
H	-1.155080	0.568918	2.003990
H	-1.896469	2.572431	1.135863
H	-3.638576	-1.064279	-0.317716
H	-4.980900	0.235003	-1.928356
H	-4.826817	2.703787	-1.978482
H	-1.795008	6.208494	-0.325708
H	-4.591203	3.760039	1.801844
H	-1.616744	7.701468	1.637977
H	-4.391039	5.231905	3.758174
H	-2.907066	7.211389	3.692498

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	1.721178
F2	C18	1.334783
F3	C18	1.332701
F4	C18	1.333774
O5	C15	1.345573
O5	C17	1.420715
O6	C15	1.198597
O7	C23	1.358954
O7	C26	1.367447
N8	C20	1.148361
C9	C11	1.513857
C9	C10	1.503635
C9	C12	1.509268
C9	C13	1.510111
C10	C11	1.512444
C10	H32	1.083995
C10	C14	1.465325
C11	C15	1.477064
C11	H33	1.084471
C12	H34	1.091432
C12	H35	1.086844
C12	H36	1.090949
C13	H39	1.090927
C13	H38	1.090719
C13	H37	1.089347
C14	C16	1.327307
C14	H40	1.082736
C16	C18	1.499103
C17	C19	1.510265
C17	C20	1.464613
C17	H41	1.094973
C19	C21	1.384144
C19	C22	1.390042
C21	C23	1.390659
C21	H42	1.083220
C22	H43	1.082267
C22	C24	1.384125
C23	C25	1.386475
C24	C25	1.386684
C24	H44	1.081663
C25	H45	1.081893
C26	C28	1.389537
C26	C27	1.386660
C27	C29	1.386363
C27	H46	1.081975
C28	C30	1.386073
C28	H47	1.082553
C29	H48	1.081896
C29	C31	1.386737
C30	C31	1.387233
C30	H49	1.081911
C31	H50	1.081388

Total SCF energy

	Value	Units
Total Energy	-1928.16505052	Eh
Nuclear Repulsion	3045.95222998	Eh
Electronic Energy	-4974.11728051	Eh
One Electron Energy	-8698.55594209	Eh
Two Electron Energy	3724.43866158	Eh
Potential Energy	-3849.85897811	Eh
Kinetic Energy	1921.69392758	Eh
Virial Ratio	2.00336741
Dispersion correction	-0.024457805	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.27427	43.60388	-0.67039
y	30.56922	-29.97427	0.59495
z	-7.00579	5.78653	-1.21927
μ [Debye]			3.84645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16505052	Eh
Final Single Point Energy	-1928.18950833
Nuclear Repulsion	3045.95222998	Eh
Dispersion correction	-0.024457805	Eh

Report data

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