Cyhalothrin_CONF42_gas

Title:	Cyhalothrin_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455800
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_CONF42_gas
Cl	4.498245	-0.838517	0.369747
F	5.981595	-3.153033	-0.828311
F	4.434301	-4.616253	-0.510283
F	5.351924	-3.627706	1.170497
O	-1.872372	-1.507044	0.602822
O	-0.382365	0.159141	0.712125
O	-3.426498	3.964915	-0.302051
N	-4.711778	-2.291247	2.072644
C	0.645524	-1.462668	-1.818931
C	1.613883	-1.510015	-0.666870
C	0.162595	-1.866542	-0.443238
C	0.297619	-0.107219	-2.386051
C	0.658809	-2.551906	-2.864096
C	2.641411	-2.549140	-0.565142
C	-0.679702	-0.945157	0.350401
C	3.888539	-2.363857	-0.147763
C	-2.849005	-0.671155	1.219868
C	4.919638	-3.450475	-0.078335
C	-3.395677	0.344107	0.244972
C	-3.889531	-1.585564	1.693001
C	-3.159680	1.691301	0.468491
C	-4.078809	-0.077141	-0.889158
C	-3.596242	2.627985	-0.460785
C	-4.522406	0.866659	-1.800634
C	-4.277332	2.215035	-1.598180
C	-2.344811	4.470421	0.364660
C	-2.566635	5.584893	1.160396
C	-1.065078	3.949220	0.219295
C	-1.499773	6.182839	1.812497
C	-0.009970	4.550558	0.887985
C	-0.218916	5.666546	1.684755
H	1.897015	-0.539718	-0.276261
H	-0.088238	-2.915671	-0.331066
H	0.986173	0.138020	-3.195735
H	-0.713492	-0.107257	-2.797329
H	0.359447	0.690613	-1.649852
H	0.817158	-3.546434	-2.448811
H	-0.295100	-2.573979	-3.392514
H	1.442973	-2.370129	-3.600455
H	2.369559	-3.554642	-0.860855
H	-2.424101	-0.162260	2.091205
H	-2.620369	2.004949	1.352841
H	-4.271116	-1.129113	-1.057720
H	-5.060421	0.551261	-2.684381
H	-4.614669	2.954191	-2.312684
H	-3.569453	5.979284	1.258408
H	-0.886493	3.079885	-0.400033
H	-1.675663	7.053223	2.430546
H	0.984576	4.138901	0.779851
H	0.610404	6.130307	2.201135

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	1.722272
F2	C18	1.333675
F3	C18	1.334605
F4	C18	1.333365
O5	C15	1.342347
O5	C17	1.425927
O6	C15	1.199470
O7	C26	1.367511
O7	C23	1.356979
N8	C20	1.148132
C9	C11	1.512900
C9	C10	1.505724
C9	C12	1.509935
C9	C13	1.509631
C10	C11	1.511079
C10	H32	1.083612
C10	C14	1.464904
C11	H33	1.084514
C11	C15	1.479283
C12	H36	1.087358
C12	H34	1.090796
C12	H35	1.091556
C13	H39	1.090954
C13	H38	1.090713
C13	H37	1.089322
C14	C16	1.328105
C14	H40	1.082767
C16	C18	1.499575
C17	H41	1.094872
C17	C20	1.463794
C17	C19	1.509977
C19	C21	1.385852
C19	C22	1.389378
C21	H42	1.082269
C21	C23	1.389790
C22	H43	1.082608
C22	C24	1.385036
C23	C25	1.388553
C24	H44	1.081640
C24	C25	1.385340
C25	H45	1.081972
C26	C27	1.387245
C26	C28	1.389424
C27	C29	1.385990
C27	H46	1.082033
C28	H47	1.082221
C28	C30	1.386365
C29	H48	1.081892
C29	C31	1.386893
C30	C31	1.387058
C30	H49	1.081793
C31	H50	1.081432

Total SCF energy

	Value	Units
Total Energy	-1928.16491327	Eh
Nuclear Repulsion	3127.76417716	Eh
Electronic Energy	-5055.92909042	Eh
One Electron Energy	-8862.03781536	Eh
Two Electron Energy	3806.10872494	Eh
Potential Energy	-3849.84407871	Eh
Kinetic Energy	1921.67916544	Eh
Virial Ratio	2.00337504
Dispersion correction	-0.025936838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.62881	36.61099	-0.01781
y	26.31638	-25.56751	0.74887
z	-14.18755	12.91479	-1.27276
μ [Debye]			3.75382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16491327	Eh
Final Single Point Energy	-1928.1908501
Nuclear Repulsion	3127.76417716	Eh
Dispersion correction	-0.025936838	Eh

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