Cyhalothrin_CONF148_gas

Title:	Cyhalothrin_CONF148_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455721
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_CONF148_gas
Cl	4.042318	-3.886461	1.239873
F	3.965054	-5.068239	-2.456822
F	3.907752	-6.229521	-0.645624
F	5.624791	-5.016314	-1.086464
O	-1.262739	-0.913308	-0.811916
O	-0.056465	-0.658803	1.059522
O	-2.166008	3.938304	1.751919
N	-4.411504	-1.868268	-1.183729
C	2.302252	-0.473344	-0.997552
C	2.277301	-1.843930	-0.379612
C	1.015481	-1.269469	-0.993688
C	2.484341	0.707284	-0.074794
C	2.952034	-0.269198	-2.345839
C	2.910777	-2.992535	-1.032659
C	-0.116272	-0.915660	-0.111293
C	3.667446	-3.908849	-0.440324
C	-2.445657	-0.513398	-0.123352
C	4.294154	-5.064002	-1.163426
C	-2.664514	0.973394	-0.258233
C	-3.538639	-1.278521	-0.726565
C	-2.355573	1.803359	0.809082
C	-3.136240	1.509804	-1.450762
C	-2.523023	3.176964	0.684584
C	-3.296158	2.879826	-1.563203
C	-2.992407	3.721262	-0.504246
C	-2.836897	5.103575	2.005263
C	-4.223624	5.139248	2.080638
C	-2.086176	6.244642	2.239265
C	-4.855040	6.333810	2.387673
C	-2.730640	7.431536	2.555768
C	-4.114296	7.483016	2.625635
H	2.291768	-1.851943	0.704141
H	0.719464	-1.669808	-1.956807
H	1.994621	1.593421	-0.482193
H	2.090918	0.535603	0.923311
H	3.547851	0.930887	0.020396
H	4.034172	-0.181261	-2.239124
H	2.753110	-1.076560	-3.049379
H	2.585591	0.651788	-2.801006
H	2.747346	-3.110058	-2.096434
H	-2.384860	-0.789780	0.933403
H	-1.977717	1.394942	1.737899
H	-3.390133	0.865149	-2.282390
H	-3.663653	3.303933	-2.487839
H	-3.121901	4.790707	-0.606678
H	-4.804657	4.242289	1.907369
H	-1.006897	6.196057	2.180175
H	-5.934833	6.362272	2.449016
H	-2.144390	8.321427	2.742519
H	-4.613466	8.410978	2.869108

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	1.721654
F2	C18	1.334615
F3	C18	1.332614
F4	C18	1.333714
O5	C15	1.343601
O5	C17	1.425954
O6	C15	1.200150
O7	C26	1.368259
O7	C23	1.358787
N8	C20	1.148344
C9	C13	1.510553
C9	C12	1.509477
C9	C11	1.513146
C9	C10	1.503655
C10	C11	1.516339
C10	H32	1.083879
C10	C14	1.465283
C11	H33	1.084203
C11	C15	1.478062
C12	H35	1.086494
C12	H36	1.090923
C12	H34	1.091347
C13	H38	1.089207
C13	H39	1.090721
C13	H37	1.090937
C14	H40	1.082653
C14	C16	1.327795
C16	C18	1.500006
C17	C19	1.508854
C17	H41	1.093990
C17	C20	1.464202
C19	C21	1.386884
C19	C22	1.390103
C21	H42	1.082719
C21	C23	1.389363
C22	H43	1.082426
C22	C24	1.383899
C23	C25	1.389208
C24	C25	1.386243
C24	H44	1.081606
C25	H45	1.082115
C26	C28	1.385775
C26	C27	1.389232
C27	C29	1.385617
C27	H46	1.082662
C28	C30	1.387165
C28	H47	1.081987
C29	C31	1.387805
C29	H48	1.081908
C30	C31	1.386375
C30	H49	1.081883
C31	H50	1.081463

Total SCF energy

	Value	Units
Total Energy	-1928.16617554	Eh
Nuclear Repulsion	3008.51225439	Eh
Electronic Energy	-4936.67842993	Eh
One Electron Energy	-8623.71343747	Eh
Two Electron Energy	3687.03500754	Eh
Potential Energy	-3849.84272873	Eh
Kinetic Energy	1921.67655320	Eh
Virial Ratio	2.00337706
Dispersion correction	-0.023815949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.87746	28.06746	0.19000
y	56.52455	-54.13101	2.39353
z	0.28241	-0.63005	-0.34764
μ [Debye]			6.16666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16617554	Eh
Final Single Point Energy	-1928.18999149
Nuclear Repulsion	3008.51225439	Eh
Dispersion correction	-0.023815949	Eh

Report data

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