Cyhalothrin_CONF90_gas

Title:	Cyhalothrin_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455833
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_CONF90_gas
Cl	2.893496	-4.996324	-1.594861
F	5.435047	-3.523433	-2.356636
F	5.712211	-4.774793	-0.632307
F	5.736886	-2.631728	-0.419277
O	-0.530479	0.228524	-0.604845
O	-1.169040	-1.912068	-0.792341
O	-3.561306	3.826582	2.130431
N	-1.161122	2.673799	-2.752956
C	0.981344	-2.345210	1.433796
C	1.567830	-2.707547	0.098913
C	0.894523	-1.360859	0.287218
C	-0.233190	-3.114519	1.895039
C	1.892524	-1.954955	2.573841
C	3.014378	-2.741278	-0.131312
C	-0.373331	-1.092617	-0.422279
C	3.667004	-3.660125	-0.833000
C	-1.756245	0.668175	-1.189330
C	5.149203	-3.644792	-1.059937
C	-2.741019	1.049945	-0.111788
C	-1.411702	1.793664	-2.059172
C	-2.687872	2.308252	0.473509
C	-3.656880	0.104469	0.331392
C	-3.569593	2.625236	1.498349
C	-4.518804	0.427550	1.368572
C	-4.484988	1.682505	1.950608
C	-3.190785	4.955409	1.448993
C	-2.274472	5.801720	2.052525
C	-3.749682	5.276389	0.218639
C	-1.918193	6.983038	1.418563
C	-3.375532	6.453471	-0.409013
C	-2.460087	7.310401	0.185244
H	0.986540	-3.424925	-0.468551
H	1.547574	-0.499607	0.370127
H	0.088086	-3.988999	2.462455
H	-0.849774	-2.500848	2.553964
H	-0.857758	-3.461199	1.076578
H	2.717122	-1.312079	2.268390
H	1.328127	-1.414110	3.334229
H	2.318640	-2.842499	3.043489
H	3.606770	-1.945360	0.302201
H	-2.181387	-0.120183	-1.817194
H	-1.971285	3.043256	0.126788
H	-3.691847	-0.876111	-0.124040
H	-5.235847	-0.302712	1.718853
H	-5.164881	1.942919	2.751005
H	-1.851913	5.536224	3.012655
H	-4.469656	4.615430	-0.246698
H	-1.204364	7.644909	1.890552
H	-3.806271	6.701058	-1.369897
H	-2.172835	8.227632	-0.310307

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	1.721678
F2	C18	1.333365
F3	C18	1.332947
F4	C18	1.334959
O5	C15	1.342922
O5	C17	1.427382
O6	C15	1.200666
O7	C26	1.369633
O7	C23	1.357508
N8	C20	1.148375
C9	C13	1.510712
C9	C11	1.513647
C9	C10	1.502387
C9	C12	1.509859
C10	C14	1.465142
C10	H32	1.083764
C10	C11	1.517356
C11	H33	1.084022
C11	C15	1.477428
C12	H34	1.090823
C12	H36	1.086347
C12	H35	1.091307
C13	H38	1.090526
C13	H37	1.089290
C13	H39	1.090815
C14	C16	1.327617
C14	H40	1.082750
C16	C18	1.499550
C17	H41	1.093831
C17	C20	1.463578
C17	C19	1.508849
C19	C21	1.388789
C19	C22	1.388933
C21	H42	1.083487
C21	C23	1.388599
C22	H43	1.081748
C22	C24	1.386736
C23	C25	1.389686
C24	C25	1.383771
C24	H44	1.081725
C25	H45	1.081991
C26	C27	1.385685
C26	C28	1.388944
C27	C29	1.387211
C27	H46	1.082078
C28	C30	1.385445
C28	H47	1.082482
C29	H48	1.081850
C29	C31	1.386323
C30	C31	1.387627
C30	H49	1.081727
C31	H50	1.081387

Total SCF energy

	Value	Units
Total Energy	-1928.16593139	Eh
Nuclear Repulsion	3038.96700063	Eh
Electronic Energy	-4967.13293202	Eh
One Electron Energy	-8684.76677645	Eh
Two Electron Energy	3717.63384443	Eh
Potential Energy	-3849.84284446	Eh
Kinetic Energy	1921.67691307	Eh
Virial Ratio	2.00337675
Dispersion correction	-0.024209917	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.14931	38.27221	-0.87711
y	30.96765	-30.84472	0.12293
z	24.44476	-22.79925	1.64551
μ [Debye]			4.74992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16593139	Eh
Final Single Point Energy	-1928.1901413
Nuclear Repulsion	3038.96700063	Eh
Dispersion correction	-0.024209917	Eh

Report data

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