Cyhalothrin_gamma_CONF31_gas

Title:	Cyhalothrin_gamma_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456221
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_CONF31_gas
Cl	-3.868866	0.307289	-0.228326
F	-1.470764	0.045651	-3.264748
F	-3.622039	0.137017	-3.209974
F	-2.596640	-1.509338	-2.284863
O	2.140364	1.516533	1.303719
O	1.530332	1.972225	-0.793141
O	0.958452	-3.378680	0.425427
N	4.917556	2.578637	-0.366629
C	-0.882297	3.472148	0.486379
C	-1.342582	2.043079	0.417228
C	0.015271	2.389161	1.029193
C	-0.546960	4.236334	-0.770681
C	-1.552337	4.329598	1.535027
C	-1.445459	1.321449	-0.852553
C	1.269982	1.962605	0.376675
C	-2.472677	0.561426	-1.212305
C	3.318613	0.887400	0.823025
C	-2.538538	-0.192061	-2.506054
C	3.023091	-0.372976	0.037609
C	4.184136	1.839511	0.118011
C	2.123517	-1.272370	0.603108
C	3.632718	-0.655917	-1.171273
C	1.825587	-2.453450	-0.059922
C	3.342668	-1.853771	-1.812058
C	2.442252	-2.750743	-1.271706
C	0.113249	-3.020183	1.443840
C	0.380009	-3.468407	2.727072
C	-1.005995	-2.244674	1.177041
C	-0.488242	-3.136686	3.757422
C	-1.863780	-1.916242	2.215279
C	-1.606446	-2.356634	3.506373
H	-2.080411	1.757725	1.157511
H	0.042843	2.302290	2.108727
H	-1.461462	4.658961	-1.189029
H	0.123616	5.064288	-0.537368
H	-0.069540	3.641660	-1.542525
H	-2.476283	4.758013	1.144417
H	-1.803536	3.762714	2.432099
H	-0.901733	5.152773	1.833197
H	-0.627121	1.403508	-1.555209
H	3.852731	0.613926	1.737567
H	1.653994	-1.049597	1.553066
H	4.317592	0.047180	-1.625244
H	3.813939	-2.079743	-2.759079
H	2.205192	-3.676507	-1.778618
H	1.254905	-4.077924	2.911266
H	-1.213133	-1.918726	0.165934
H	-0.286196	-3.489913	4.759797
H	-2.742250	-1.320917	2.006981
H	-2.281833	-2.101514	4.311846

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	1.726889
F2	C18	1.331264
F3	C18	1.333330
F4	C18	1.336982
O5	C15	1.347574
O5	C17	1.419558
O6	C15	1.198476
O7	C26	1.371150
O7	C23	1.357769
N8	C20	1.148516
C9	C13	1.511237
C9	C10	1.502958
C9	C12	1.508851
C9	C11	1.507692
C10	C14	1.464130
C10	H32	1.083438
C10	C11	1.529065
C11	C15	1.477169
C11	H33	1.083375
C12	H36	1.085039
C12	H34	1.090845
C12	H35	1.090695
C13	H38	1.090503
C13	H39	1.090783
C13	H37	1.090776
C14	C16	1.327491
C14	H40	1.081728
C16	C18	1.498622
C17	C19	1.514186
C17	H41	1.093827
C17	C20	1.467205
C19	C22	1.383147
C19	C21	1.392096
C21	H42	1.082820
C21	C23	1.386839
C22	C24	1.389096
C22	H43	1.081428
C23	C25	1.391790
C24	H44	1.081669
C24	C25	1.381046
C25	H45	1.081756
C26	C27	1.385190
C26	C28	1.387553
C27	H46	1.082073
C27	C29	1.387631
C28	H47	1.082352
C28	C30	1.386218
C29	C31	1.386321
C29	H48	1.081826
C30	H49	1.081439
C30	C31	1.388197
C31	H50	1.081675

Total SCF energy

	Value	Units
Total Energy	-1928.16162412	Eh
Nuclear Repulsion	3372.04920357	Eh
Electronic Energy	-5300.21082770	Eh
One Electron Energy	-9351.02532984	Eh
Two Electron Energy	4050.81450214	Eh
Potential Energy	-3849.84884474	Eh
Kinetic Energy	1921.68722062	Eh
Virial Ratio	2.00336912
Dispersion correction	-0.029351651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.25647	-14.97441	-0.71794
y	13.28794	-13.21231	0.07563
z	23.31071	-21.56500	1.74572
μ [Debye]			4.80170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16162412	Eh
Final Single Point Energy	-1928.19097577
Nuclear Repulsion	3372.04920357	Eh
Dispersion correction	-0.029351651	Eh

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