Cyhalothrin_CONF149_gas

Title:	Cyhalothrin_CONF149_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455722
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_CONF149_gas
Cl	1.957839	-5.665181	-1.053616
F	4.918244	-5.924650	-0.980638
F	5.375456	-3.883883	-1.492931
F	4.340651	-5.148053	-2.898717
O	-0.337237	0.136223	-1.225239
O	-1.150903	-1.758082	-0.353253
O	-1.927279	4.352017	1.474253
N	-1.452616	2.140250	-3.609433
C	1.605790	-1.735452	1.143631
C	1.641052	-2.721147	0.009829
C	1.196457	-1.293130	-0.243914
C	0.575626	-1.956794	2.224753
C	2.891403	-1.143405	1.670679
C	2.901725	-3.189477	-0.568263
C	-0.217942	-1.041762	-0.591474
C	3.136925	-4.410975	-1.032989
C	-1.660933	0.560430	-1.539560
C	4.453445	-4.843043	-1.605351
C	-2.302964	1.257610	-0.365762
C	-1.528616	1.448121	-2.696282
C	-1.857269	2.515260	0.021506
C	-3.317075	0.626285	0.339226
C	-2.431835	3.141265	1.116215
C	-3.885177	1.262725	1.432886
C	-3.449678	2.515075	1.829565
C	-2.768238	5.322791	1.944483
C	-3.967883	5.618729	1.309687
C	-2.357518	6.047787	3.052767
C	-4.758428	6.645877	1.799928
C	-3.154674	7.078650	3.527235
C	-4.359192	7.378172	2.908996
H	0.832772	-3.443095	0.013946
H	1.901773	-0.641898	-0.747553
H	0.281139	-1.008963	2.678372
H	-0.322630	-2.450222	1.863850
H	1.005436	-2.580298	3.010026
H	2.679833	-0.228053	2.224552
H	3.384386	-1.838793	2.351576
H	3.602300	-0.884552	0.886774
H	3.720620	-2.483166	-0.619273
H	-2.274625	-0.293408	-1.842896
H	-1.074673	3.025335	-0.527566
H	-3.654071	-0.358563	0.045680
H	-4.673502	0.774124	1.989393
H	-3.897328	3.000773	2.686908
H	-4.279571	5.059981	0.436424
H	-1.417337	5.806637	3.531026
H	-5.691710	6.878068	1.304332
H	-2.831438	7.645578	4.390185
H	-4.979875	8.180259	3.284257

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	1.721541
F2	C18	1.332733
F3	C18	1.335189
F4	C18	1.333623
O5	C15	1.342959
O5	C17	1.425104
O6	C15	1.200117
O7	C23	1.359665
O7	C26	1.367746
N8	C20	1.148331
C9	C12	1.509654
C9	C13	1.510331
C9	C11	1.512773
C9	C10	1.502779
C10	C14	1.463837
C10	H32	1.083763
C10	C11	1.516998
C11	C15	1.478008
C11	H33	1.084078
C12	H34	1.091273
C12	H36	1.090939
C12	H35	1.086548
C13	H39	1.089443
C13	H37	1.090599
C13	H38	1.090971
C14	H40	1.082620
C14	C16	1.327911
C16	C18	1.499168
C17	C20	1.464073
C17	C19	1.508663
C17	H41	1.094381
C19	C21	1.389354
C19	C22	1.387083
C21	C23	1.385784
C21	H42	1.083565
C22	H43	1.081509
C22	C24	1.387043
C23	C25	1.391757
C24	C25	1.383978
C24	H44	1.081613
C25	H45	1.082280
C26	C27	1.389134
C26	C28	1.386580
C27	C29	1.385760
C27	H46	1.082560
C28	H47	1.082047
C28	C30	1.386815
C29	C31	1.387688
C29	H48	1.081917
C30	C31	1.386649
C30	H49	1.081930
C31	H50	1.081393

Total SCF energy

	Value	Units
Total Energy	-1928.16598138	Eh
Nuclear Repulsion	3010.55336204	Eh
Electronic Energy	-4938.71934342	Eh
One Electron Energy	-8627.82580896	Eh
Two Electron Energy	3689.10646554	Eh
Potential Energy	-3849.84881729	Eh
Kinetic Energy	1921.68283592	Eh
Virial Ratio	2.00337368
Dispersion correction	-0.023927733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.95311	31.25054	-0.70256
y	45.33123	-44.65288	0.67835
z	30.93108	-28.81259	2.11848
μ [Debye]			5.92938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16598138	Eh
Final Single Point Energy	-1928.18990911
Nuclear Repulsion	3010.55336204	Eh
Dispersion correction	-0.023927733	Eh

Report data

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