Cyfluthrin_CONF152_gas

Title:	Cyfluthrin_CONF152_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454902
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_CONF152_gas
Cl	-1.203789	-0.303710	-1.708068
Cl	-4.062524	-0.626534	-1.463477
F	2.063873	-3.174009	-1.335267
O	1.114831	2.697913	0.243508
O	0.601652	2.110024	2.340820
O	2.030631	-2.618933	1.349014
N	3.997367	3.644610	-1.051763
C	-1.713484	3.880582	0.044202
C	-1.637795	2.501336	-0.522286
C	-1.151125	2.764180	0.899412
C	-3.046146	4.421731	0.507675
C	-0.825573	4.950990	-0.545654
C	-2.797323	1.619731	-0.730332
C	0.256046	2.504944	1.262090
C	-2.702834	0.395792	-1.236927
C	2.419323	2.138806	0.384362
C	2.402470	0.706803	-0.088245
C	3.300872	2.984601	-0.421047
C	2.244627	-0.314558	0.842345
C	2.427560	0.407345	-1.443665
C	2.126948	-1.630390	0.427282
C	2.312185	-0.905668	-1.869468
C	2.167523	-1.910097	-0.935497
C	0.940450	-3.450607	1.322130
C	-0.294001	-3.047143	0.836389
C	1.115455	-4.722744	1.845959
C	-1.355376	-3.939737	0.861324
C	0.043233	-5.598922	1.873514
C	-1.194947	-5.216339	1.376325
H	-0.834618	2.355426	-1.235242
H	-1.810727	2.433912	1.693433
H	-3.616319	4.812719	-0.336708
H	-3.660367	3.674686	1.010049
H	-2.896296	5.239944	1.213051
H	-0.560295	5.691125	0.210735
H	0.095211	4.563729	-0.972779
H	-1.362443	5.471266	-1.340270
H	-3.785221	1.963923	-0.450514
H	2.753342	2.195411	1.424334
H	2.205011	-0.099188	1.902400
H	2.550244	1.192241	-2.178864
H	2.346517	-1.156430	-2.921061
H	-0.439774	-2.050019	0.442376
H	2.086262	-5.018975	2.220603
H	-2.314828	-3.624003	0.472758
H	0.181555	-6.592941	2.277694
H	-2.026551	-5.907456	1.391491

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	1.720004
Cl2	C15	1.716168
F3	C23	1.329674
O4	C16	1.426233
O4	C14	1.346201
O5	C14	1.199610
O6	C24	1.371459
O6	C21	1.355022
N7	C18	1.148268
C8	C9	1.492969
C8	C12	1.510659
C8	C10	1.514591
C8	C11	1.511171
C9	H30	1.083831
C9	C10	1.525503
C9	C13	1.471399
C10	H31	1.083799
C10	C14	1.476099
C11	H34	1.090634
C11	H33	1.089827
C11	H32	1.091307
C12	H35	1.091007
C12	H37	1.091023
C12	H36	1.086393
C13	C15	1.328004
C13	H38	1.082917
C16	C17	1.508070
C16	H39	1.093762
C16	C18	1.463278
C17	C20	1.388333
C17	C19	1.390716
C19	H40	1.082437
C19	C21	1.384753
C20	H41	1.082419
C20	C22	1.385144
C21	C23	1.391779
C22	C23	1.379169
C22	H42	1.081623
C24	C26	1.386851
C24	C25	1.386577
C25	H43	1.082013
C25	C27	1.387034
C26	C28	1.384957
C26	H44	1.081932
C27	C29	1.385885
C27	H45	1.082229
C28	H46	1.081928
C28	C29	1.388040
C29	H47	1.081406

Total SCF energy

	Value	Units
Total Energy	-2149.90946101	Eh
Nuclear Repulsion	3114.67369886	Eh
Electronic Energy	-5264.58315988	Eh
One Electron Energy	-9142.32087473	Eh
Two Electron Energy	3877.73771486	Eh
Potential Energy	-4293.44244427	Eh
Kinetic Energy	2143.53298326	Eh
Virial Ratio	2.00297475
Dispersion correction	-0.028441721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.71558	4.25792	-1.45765
y	18.74146	-18.42829	0.31316
z	10.94370	-10.97685	-0.03315
μ [Debye]			3.79054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.90946101	Eh
Final Single Point Energy	-2149.93790273
Nuclear Repulsion	3114.67369886	Eh
Dispersion correction	-0.028441721	Eh

Report data

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