Cyhalothrin_gamma_CONF256_gas

Title:	Cyhalothrin_gamma_CONF256_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456185
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_CONF256_gas
Cl	-3.559182	4.207328	-2.255199
F	-4.719657	3.652295	0.492465
F	-4.112914	1.587188	0.550607
F	-5.454536	2.278025	-0.986618
O	2.227271	1.765580	-0.126856
O	0.209288	0.975640	0.411801
O	1.734644	-3.384628	2.449445
N	5.122117	2.183936	1.396502
C	-0.191353	1.467029	-2.699970
C	-0.911124	2.570077	-1.974052
C	0.525741	2.238226	-1.611939
C	-0.591922	0.026924	-2.492575
C	0.250830	1.763966	-4.112407
C	-2.050355	2.293695	-1.092797
C	0.912852	1.590073	-0.342734
C	-3.215531	2.927709	-1.149875
C	2.771050	1.110726	1.013900
C	-4.381656	2.607297	-0.264125
C	2.887197	-0.381128	0.812425
C	4.087355	1.719796	1.216527
C	2.244690	-1.236835	1.689513
C	3.613168	-0.887611	-0.259087
C	2.343245	-2.611079	1.514341
C	3.693974	-2.258560	-0.431857
C	3.067875	-3.129105	0.448590
C	1.248452	-4.617339	2.110405
C	0.391333	-4.786694	1.030514
C	1.589089	-5.690246	2.918664
C	-0.121619	-6.046332	0.764293
C	1.060814	-6.943633	2.646550
C	0.209519	-7.128208	1.568011
H	-0.997467	3.495580	-2.531125
H	1.257456	2.955503	-1.964768
H	0.240841	-0.633256	-2.739630
H	-0.903318	-0.207506	-1.478729
H	-1.419675	-0.219918	-3.158645
H	-0.552779	1.544266	-4.816851
H	0.529085	2.809970	-4.244043
H	1.112449	1.153225	-4.386192
H	-1.948832	1.514110	-0.351490
H	2.163833	1.317664	1.901222
H	1.656480	-0.849795	2.511845
H	4.120243	-0.222368	-0.946113
H	4.263874	-2.663182	-1.257480
H	3.152640	-4.198406	0.306066
H	0.118951	-3.941746	0.410767
H	2.255459	-5.537419	3.757347
H	-0.793391	-6.179245	-0.073336
H	1.322665	-7.779930	3.280925
H	-0.198661	-8.107315	1.357793

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	1.725474
F2	C18	1.333677
F3	C18	1.332904
F4	C18	1.334724
O5	C15	1.343541
O5	C17	1.423325
O6	C15	1.200772
O7	C26	1.367811
O7	C23	1.357642
N8	C20	1.148281
C9	C12	1.509096
C9	C11	1.514193
C9	C13	1.509528
C9	C10	1.503909
C10	H32	1.083670
C10	C11	1.518497
C10	C14	1.466576
C11	H33	1.083689
C11	C15	1.476766
C12	H34	1.091040
C12	H36	1.090759
C12	H35	1.086190
C13	H38	1.090357
C13	H37	1.091007
C13	H39	1.091032
C14	H40	1.080553
C14	C16	1.327730
C16	C18	1.499021
C17	C19	1.509871
C17	C20	1.464474
C17	H41	1.094932
C19	C22	1.389855
C19	C21	1.383594
C21	C23	1.388865
C21	H42	1.082599
C22	H43	1.082441
C22	C24	1.384153
C23	C25	1.388980
C24	H44	1.081739
C24	C25	1.387456
C25	H45	1.082083
C26	C28	1.385801
C26	C27	1.389064
C27	H46	1.082689
C27	C29	1.385886
C28	H47	1.082032
C28	C30	1.387119
C29	C31	1.387829
C29	H48	1.081927
C30	H49	1.081846
C30	C31	1.386368
C31	H50	1.081413

Total SCF energy

	Value	Units
Total Energy	-1928.16356452	Eh
Nuclear Repulsion	3099.27860063	Eh
Electronic Energy	-5027.44216515	Eh
One Electron Energy	-8805.31885388	Eh
Two Electron Energy	3777.87668873	Eh
Potential Energy	-3849.84915495	Eh
Kinetic Energy	1921.68559043	Eh
Virial Ratio	2.00337099
Dispersion correction	-0.024804615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.84569	-32.70248	0.14321
y	-36.19368	34.70245	-1.49122
z	-10.06568	8.69435	-1.37133
μ [Debye]			5.16229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16356452	Eh
Final Single Point Energy	-1928.18836913
Nuclear Repulsion	3099.27860063	Eh
Dispersion correction	-0.024804615	Eh

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