Cyfluthrin_CONF212_gas

Title:	Cyfluthrin_CONF212_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454930
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_CONF212_gas
Cl	-2.544649	3.744983	1.548897
Cl	-4.716605	5.101230	0.214481
F	4.315978	-3.055909	-1.929825
O	0.863591	1.757137	0.077460
O	-0.556409	0.102491	0.576175
O	2.906473	-3.642879	0.242321
N	3.572783	2.978007	1.538767
C	-2.065229	1.185076	-1.960876
C	-2.730364	1.665516	-0.715896
C	-1.243513	1.873605	-0.881203
C	-2.239476	1.980370	-3.232787
C	-1.945010	-0.300683	-2.195358
C	-3.639639	2.832958	-0.715276
C	-0.321263	1.126640	-0.005952
C	-3.633496	3.769988	0.223634
C	1.861186	1.121740	0.868792
C	2.541895	0.004500	0.118624
C	2.809979	2.175983	1.233099
C	2.382626	-1.303693	0.550501
C	3.300545	0.277737	-1.012468
C	2.976068	-2.348414	-0.143629
C	3.905194	-0.756944	-1.704987
C	3.736497	-2.056367	-1.270139
C	1.726107	-4.193656	0.658020
C	0.481688	-3.751262	0.228517
C	1.832509	-5.279528	1.516251
C	-0.657496	-4.405698	0.675091
C	0.685918	-5.926941	1.944555
C	-0.564920	-5.492150	1.530260
H	-2.990355	0.888381	-0.001038
H	-0.917207	2.878359	-1.123369
H	-1.399061	1.810794	-3.906939
H	-3.147377	1.674533	-3.756216
H	-2.305584	3.053445	-3.052465
H	-1.059134	-0.530143	-2.790097
H	-1.889838	-0.871994	-1.272108
H	-2.814606	-0.653377	-2.752180
H	-4.374084	2.920208	-1.507333
H	1.424930	0.732427	1.794139
H	1.781159	-1.516647	1.425248
H	3.435172	1.296536	-1.352196
H	4.506522	-0.563873	-2.582966
H	0.386937	-2.906606	-0.441305
H	2.811856	-5.611668	1.834725
H	-1.626749	-4.056878	0.344303
H	0.773551	-6.774303	2.611526
H	-1.458907	-5.996117	1.870912

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	1.715382
Cl2	C15	1.716221
F3	C23	1.330439
O4	C14	1.344754
O4	C16	1.423071
O5	C14	1.201269
O6	C24	1.367269
O6	C21	1.352568
N7	C18	1.148279
C8	C9	1.491041
C8	C12	1.508945
C8	C11	1.510170
C8	C10	1.521507
C9	C10	1.510415
C9	C13	1.479764
C9	H30	1.087454
C10	C14	1.474641
C10	H31	1.083813
C11	H34	1.090127
C11	H32	1.090658
C11	H33	1.091695
C12	H35	1.091395
C12	H36	1.087120
C12	H37	1.091165
C13	C15	1.326505
C13	H38	1.083686
C16	C17	1.508092
C16	H39	1.094601
C16	C18	1.464362
C17	C19	1.386814
C17	C20	1.389092
C19	H40	1.082725
C19	C21	1.387599
C20	H41	1.082354
C20	C22	1.384105
C21	C23	1.390169
C22	H42	1.081535
C22	C23	1.380598
C24	C26	1.388164
C24	C25	1.388799
C25	H43	1.082166
C25	C27	1.387608
C26	H44	1.082064
C26	C28	1.384651
C27	C29	1.385735
C27	H45	1.081918
C28	H46	1.081921
C28	C29	1.387544
C29	H47	1.081314

Total SCF energy

	Value	Units
Total Energy	-2149.91226299	Eh
Nuclear Repulsion	2955.28050846	Eh
Electronic Energy	-5105.19277145	Eh
One Electron Energy	-8823.65422334	Eh
Two Electron Energy	3718.46145189	Eh
Potential Energy	-4293.44069863	Eh
Kinetic Energy	2143.52843564	Eh
Virial Ratio	2.00297819
Dispersion correction	-0.025347670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.34690	1.96621	-1.38070
y	-23.64518	22.97505	-0.67014
z	-14.16787	13.07872	-1.08915
μ [Debye]			4.78348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91226299	Eh
Final Single Point Energy	-2149.93761066
Nuclear Repulsion	2955.28050846	Eh
Dispersion correction	-0.025347670	Eh

Report data

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