Cyhalothrin_gamma_CONF221_gas

Title:	Cyhalothrin_gamma_CONF221_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456161
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_gamma_CONF221_gas
Cl	-3.247347	4.697695	-2.290798
F	-3.945930	0.885617	-2.446560
F	-4.433358	2.419593	-3.875933
F	-5.253749	2.504549	-1.891542
O	0.855763	1.303850	1.535621
O	-0.263529	0.375537	-0.159644
O	2.781495	-4.180664	0.356024
N	1.459373	0.437673	4.671494
C	0.696260	2.963933	-1.661597
C	-0.705301	3.253052	-1.206974
C	0.315866	2.709535	-0.217080
C	0.979528	1.825120	-2.610068
C	1.586101	4.161989	-1.894606
C	-1.858969	2.470647	-1.663620
C	0.242363	1.343546	0.337938
C	-2.981639	3.000246	-2.135067
C	0.978913	0.022910	2.137075
C	-4.160440	2.192954	-2.589675
C	2.100140	-0.784358	1.524102
C	1.246972	0.275857	3.554694
C	1.894524	-2.121864	1.230065
C	3.330282	-0.186869	1.276440
C	2.935731	-2.874508	0.697682
C	4.350596	-0.940904	0.722089
C	4.163613	-2.284889	0.438502
C	2.108295	-5.031258	1.188079
C	1.317321	-6.002605	0.592632
C	2.244593	-4.979300	2.569795
C	0.661020	-6.929760	1.386955
C	1.572733	-5.906432	3.351585
C	0.780372	-6.884039	2.768024
H	-0.920071	4.303144	-1.047086
H	0.683991	3.440499	0.493025
H	0.842272	2.167503	-3.636577
H	2.015401	1.498999	-2.506249
H	0.347807	0.954280	-2.464353
H	1.459901	4.537514	-2.910946
H	1.363408	4.980387	-1.209279
H	2.635958	3.894765	-1.764873
H	-1.801441	1.392316	-1.614113
H	0.038153	-0.532574	2.063745
H	0.927545	-2.577680	1.405319
H	3.493818	0.855725	1.515595
H	5.310793	-0.484101	0.523840
H	4.961954	-2.880452	0.016269
H	1.226440	-6.029987	-0.485185
H	2.871728	-4.230032	3.035771
H	0.047440	-7.688744	0.919993
H	1.679354	-5.865660	4.427467
H	0.262783	-7.605968	3.384813

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	1.725163
F2	C18	1.332526
F3	C18	1.334282
F4	C18	1.334094
O5	C17	1.420465
O5	C15	1.346209
O6	C15	1.200232
O7	C26	1.367122
O7	C23	1.358883
N8	C20	1.148277
C9	C12	1.508885
C9	C11	1.515271
C9	C10	1.501548
C9	C13	1.510446
C10	C14	1.466845
C10	C11	1.522525
C10	H32	1.083690
C11	H33	1.083547
C11	C15	1.476270
C12	H35	1.090947
C12	H34	1.090773
C12	H36	1.085664
C13	H39	1.091072
C13	H38	1.090431
C13	H37	1.090822
C14	H40	1.080999
C14	C16	1.327827
C16	C18	1.499320
C17	H41	1.094974
C17	C19	1.511479
C17	C20	1.464746
C19	C22	1.389813
C19	C21	1.384795
C21	C23	1.390689
C21	H42	1.083296
C22	C24	1.384527
C22	H43	1.082100
C23	C25	1.386549
C24	H44	1.081642
C24	C25	1.386247
C25	H45	1.081815
C26	C28	1.389394
C26	C27	1.386979
C27	H46	1.081988
C27	C29	1.386108
C28	H47	1.082513
C28	C30	1.386422
C29	H48	1.081938
C29	C31	1.386970
C30	H49	1.081921
C30	C31	1.387117
C31	H50	1.081438

Total SCF energy

	Value	Units
Total Energy	-1928.16380252	Eh
Nuclear Repulsion	3081.82269153	Eh
Electronic Energy	-5009.98649405	Eh
One Electron Energy	-8770.42707271	Eh
Two Electron Energy	3760.44057866	Eh
Potential Energy	-3849.83856407	Eh
Kinetic Energy	1921.67476155	Eh
Virial Ratio	2.00337676
Dispersion correction	-0.024542984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.37633	-41.02053	1.35580
y	-20.50490	20.47643	-0.02848
z	11.67886	-12.38515	-0.70628
μ [Debye]			3.88641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16380252	Eh
Final Single Point Energy	-1928.1883455
Nuclear Repulsion	3081.82269153	Eh
Dispersion correction	-0.024542984	Eh

Report data

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