Cyfluthrin_beta_CONF58_gas

Title:	Cyfluthrin_beta_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455441
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_beta_CONF58_gas
Cl	-2.361365	-0.859245	-2.453991
Cl	-4.579510	0.698832	-3.431344
F	4.100902	-3.314965	-0.521909
O	0.905828	1.896558	0.014604
O	0.801673	4.126976	-0.055450
O	1.983403	-2.897348	1.022576
N	2.860757	2.743866	2.640661
C	-2.049324	2.144012	0.883667
C	-1.887255	1.576458	-0.498773
C	-1.221558	2.892046	-0.142019
C	-1.400335	1.407880	2.031831
C	-3.350129	2.801269	1.282873
C	-2.981695	1.577429	-1.476652
C	0.245337	3.066573	-0.057297
C	-3.261986	0.602313	-2.332463
C	2.308871	1.934733	0.213153
C	2.822721	0.531122	0.017797
C	2.609021	2.409033	1.571141
C	2.169163	-0.518148	0.654129
C	3.918780	0.280304	-0.787403
C	2.581065	-1.823697	0.459926
C	4.364604	-1.025079	-0.958189
C	3.694641	-2.059886	-0.346508
C	0.689310	-2.770346	1.462666
C	-0.336890	-2.463988	0.578107
C	0.430486	-2.985151	2.805447
C	-1.634694	-2.368049	1.054191
C	-0.875165	-2.896756	3.268228
C	-1.907945	-2.582355	2.398709
H	-1.222274	0.723115	-0.557564
H	-1.692441	3.790152	-0.526098
H	-1.053617	2.103795	2.797500
H	-2.127488	0.739109	2.494091
H	-0.559481	0.791266	1.727817
H	-3.194007	3.444549	2.149564
H	-3.780155	3.421621	0.497615
H	-4.091260	2.048614	1.555761
H	-3.629549	2.444468	-1.516311
H	2.786167	2.619235	-0.495114
H	1.325800	-0.321001	1.302157
H	4.432327	1.090190	-1.288787
H	5.220280	-1.243025	-1.582622
H	-0.125302	-2.301560	-0.471311
H	1.244617	-3.223762	3.476846
H	-2.434279	-2.128397	0.365891
H	-1.080404	-3.069571	4.316252
H	-2.923611	-2.511672	2.763913

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	C15	1.721058
Cl2	C15	1.718349
F3	C23	1.330803
O4	C16	1.417536
O4	C14	1.345494
O5	C14	1.197484
O6	C21	1.351481
O6	C24	1.372766
N7	C18	1.148633
C8	C11	1.510416
C8	C12	1.511107
C8	C9	1.503171
C8	C10	1.515514
C9	C10	1.516970
C9	C13	1.467667
C9	H30	1.083444
C10	H31	1.084362
C10	C14	1.479668
C11	H34	1.086127
C11	H32	1.091220
C11	H33	1.090729
C12	H36	1.089215
C12	H35	1.090567
C12	H37	1.090978
C13	H38	1.083072
C13	C15	1.327338
C16	C18	1.469416
C16	C17	1.507425
C16	H39	1.094530
C17	C19	1.390332
C17	C20	1.382969
C19	H40	1.081697
C19	C21	1.382692
C20	H41	1.082142
C20	C22	1.389947
C21	C23	1.395053
C22	H42	1.081480
C22	C23	1.376165
C24	C25	1.389024
C24	C26	1.384266
C25	H43	1.082788
C25	C27	1.385697
C26	H44	1.081906
C26	C28	1.388058
C27	C29	1.388640
C27	H45	1.081909
C28	C29	1.386198
C28	H46	1.081824
C29	H47	1.081641

Total SCF energy

	Value	Units
Total Energy	-2149.90954715	Eh
Nuclear Repulsion	3079.63301991	Eh
Electronic Energy	-5229.54256706	Eh
One Electron Energy	-9071.83382565	Eh
Two Electron Energy	3842.29125860	Eh
Potential Energy	-4293.43222742	Eh
Kinetic Energy	2143.52268027	Eh
Virial Ratio	2.00297961
Dispersion correction	-0.028995241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.81818	4.73508	-1.08310
y	10.47703	-10.82386	-0.34684
z	24.48057	-24.82975	-0.34918
μ [Debye]			3.02392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.90954715	Eh
Final Single Point Energy	-2149.93854239
Nuclear Repulsion	3079.63301991	Eh
Dispersion correction	-0.028995241	Eh

Report data

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