Cyhalothrin_CONF14_gas

Title:	Cyhalothrin_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455715
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_CONF14_gas
Cl	3.071875	-0.949884	-1.571448
F	5.431732	-1.104608	0.307199
F	4.383036	-0.358639	2.033643
F	4.611448	0.881496	0.286552
O	-2.028857	-1.600942	-0.033721
O	-2.436477	-2.111199	2.103800
O	-1.962193	3.522466	0.024727
N	-3.901699	-1.361902	-2.740421
C	0.515874	-3.285985	0.349127
C	0.815391	-1.812064	0.344702
C	-0.227639	-2.357201	1.288942
C	-0.150782	-3.889971	-0.862638
C	1.508752	-4.221284	0.999397
C	2.082360	-1.300723	0.891862
C	-1.666077	-2.021893	1.191058
C	3.106119	-0.903918	0.147263
C	-3.375059	-1.173440	-0.187516
C	4.391827	-0.371510	0.700040
C	-3.568611	0.244063	0.294635
C	-3.656845	-1.281291	-1.621255
C	-2.645426	1.212225	-0.080669
C	-4.657061	0.569439	1.084572
C	-2.817852	2.519982	0.348018
C	-4.830168	1.886743	1.488926
C	-3.918274	2.861001	1.129702
C	-0.704290	3.185948	-0.408888
C	0.237416	2.728397	0.501401
C	-0.388772	3.325993	-1.749805
C	1.509974	2.407714	0.058284
C	0.890103	3.001684	-2.182226
C	1.839252	2.537586	-1.284307
H	0.446277	-1.272863	-0.521065
H	0.068139	-2.447740	2.328897
H	-0.774145	-4.739348	-0.578012
H	-0.768469	-3.187495	-1.415064
H	0.613876	-4.259180	-1.547358
H	2.327714	-4.441637	0.313067
H	1.945853	-3.813630	1.910633
H	1.027511	-5.164742	1.259902
H	2.192819	-1.251255	1.968414
H	-4.058140	-1.842973	0.344961
H	-1.801261	0.946716	-0.704368
H	-5.360824	-0.193548	1.390395
H	-5.677334	2.153203	2.106311
H	-4.043986	3.886023	1.452402
H	-0.025273	2.631817	1.547230
H	-1.137265	3.684580	-2.444335
H	2.249587	2.064220	0.767350
H	1.140703	3.108106	-3.229299
H	2.832490	2.280819	-1.625058

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	1.719667
F2	C18	1.331600
F3	C18	1.333694
F4	C18	1.337621
O5	C15	1.344951
O5	C17	1.420799
O6	C15	1.197744
O7	C23	1.357072
O7	C26	1.372438
N8	C20	1.148470
C9	C10	1.504052
C9	C13	1.511106
C9	C11	1.516148
C9	C12	1.509173
C10	C14	1.471755
C10	H32	1.084682
C10	C11	1.508866
C11	C15	1.480242
C11	H33	1.084983
C12	H34	1.091345
C12	H35	1.086363
C12	H36	1.090806
C13	H38	1.089766
C13	H39	1.090674
C13	H37	1.091010
C14	H40	1.083334
C14	C16	1.326636
C16	C18	1.497353
C17	C19	1.509717
C17	C20	1.465143
C17	H41	1.094717
C19	C21	1.389410
C19	C22	1.383688
C21	C23	1.386987
C21	H42	1.082640
C22	C24	1.388797
C22	H43	1.082109
C23	C25	1.392211
C24	H44	1.081599
C24	C25	1.381945
C25	H45	1.081947
C26	C28	1.384638
C26	C27	1.387368
C27	H46	1.082632
C27	C29	1.385133
C28	H47	1.082219
C28	C30	1.388411
C29	C31	1.388467
C29	H48	1.080643
C30	H49	1.081891
C30	C31	1.386553
C31	H50	1.081001

Total SCF energy

	Value	Units
Total Energy	-1928.16144323	Eh
Nuclear Repulsion	3325.85894441	Eh
Electronic Energy	-5254.02038764	Eh
One Electron Energy	-9258.20123599	Eh
Two Electron Energy	4004.18084834	Eh
Potential Energy	-3849.85713845	Eh
Kinetic Energy	1921.69569522	Eh
Virial Ratio	2.00336461
Dispersion correction	-0.030249510	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.71746	26.97496	0.25750
y	-8.33117	7.92532	-0.40585
z	2.13762	-1.30233	0.83528
μ [Debye]			2.44953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16144323	Eh
Final Single Point Energy	-1928.19169274
Nuclear Repulsion	3325.85894441	Eh
Dispersion correction	-0.030249510	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License