Cyfluthrin_beta_CONF298_gas

Title:	Cyfluthrin_beta_CONF298_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455401
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_CONF298_gas
Cl	-3.683281	3.368946	-1.104660
Cl	-4.937257	5.522823	0.350997
F	4.471596	-2.266889	1.519479
O	0.066294	1.486916	-0.844139
O	-1.253501	0.137189	0.355827
O	2.286533	-3.634710	0.768953
N	1.565391	1.231368	-3.780905
C	-1.161808	2.582874	2.345314
C	-2.468005	2.536297	1.623740
C	-1.190095	2.485433	0.826422
C	-0.748621	1.399878	3.186050
C	-0.678944	3.905753	2.890651
C	-3.346513	3.723448	1.530218
C	-0.832638	1.237670	0.127459
C	-3.910399	4.147727	0.406951
C	0.574697	0.351277	-1.528523
C	1.631416	-0.356014	-0.716361
C	1.126765	0.861255	-2.785961
C	1.462505	-1.686418	-0.370136
C	2.759390	0.335929	-0.287848
C	2.426470	-2.342437	0.382491
C	3.715892	-0.304616	0.478680
C	3.547222	-1.638954	0.799326
C	2.147300	-4.600567	-0.189828
C	1.453613	-5.744717	0.178212
C	2.691600	-4.482170	-1.461669
C	1.305727	-6.775813	-0.734668
C	2.528875	-5.521245	-2.366313
C	1.837132	-6.669079	-2.012165
H	-2.993351	1.585987	1.684046
H	-0.901526	3.390503	0.304650
H	-1.105568	1.535832	4.208393
H	-1.146407	0.457059	2.819373
H	0.338591	1.312802	3.226101
H	-1.085197	4.081233	3.888696
H	0.408649	3.910350	2.973235
H	-0.966652	4.748805	2.262044
H	-3.568667	4.271912	2.438268
H	-0.231203	-0.347374	-1.775510
H	0.574276	-2.226113	-0.675706
H	2.898563	1.376217	-0.552890
H	4.601123	0.216866	0.817405
H	1.039592	-5.819934	1.174974
H	3.243727	-3.597573	-1.751413
H	0.764385	-7.666621	-0.444732
H	2.954756	-5.428078	-3.356548
H	1.715513	-7.474166	-2.723733

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	1.715532
Cl2	C15	1.717107
F3	C23	1.329432
O4	C16	1.420046
O4	C14	1.346924
O5	C14	1.200140
O6	C24	1.368037
O6	C21	1.356062
N7	C18	1.148603
C8	C9	1.492980
C8	C12	1.510152
C8	C10	1.522277
C8	C11	1.508986
C9	C13	1.479814
C9	C10	1.507102
C9	H30	1.087527
C10	C14	1.474190
C10	H31	1.083822
C11	H32	1.091366
C11	H34	1.091429
C11	H33	1.087011
C12	H37	1.090257
C12	H35	1.091755
C12	H36	1.090734
C13	C15	1.326540
C13	H38	1.083845
C16	C18	1.464926
C16	C17	1.508815
C16	H39	1.094802
C17	C20	1.390947
C17	C19	1.385055
C19	C21	1.387817
C19	H40	1.083326
C20	C22	1.383025
C20	H41	1.082504
C21	C23	1.387345
C22	H42	1.081810
C22	C23	1.382650
C24	C25	1.387708
C24	C26	1.388474
C25	C27	1.385056
C25	H43	1.081945
C26	H44	1.082270
C26	C28	1.387277
C27	H45	1.081967
C27	C29	1.387725
C28	H46	1.081952
C28	C29	1.386165
C29	H47	1.081335

Total SCF energy

	Value	Units
Total Energy	-2149.91185801	Eh
Nuclear Repulsion	2905.68857895	Eh
Electronic Energy	-5055.60043696	Eh
One Electron Energy	-8724.60362730	Eh
Two Electron Energy	3669.00319034	Eh
Potential Energy	-4293.44634104	Eh
Kinetic Energy	2143.53448303	Eh
Virial Ratio	2.00297517
Dispersion correction	-0.024582105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.46408	-13.64380	-0.17972
y	-16.79589	16.82286	0.02697
z	13.32280	-11.98689	1.33591
μ [Debye]			3.42689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91185801	Eh
Final Single Point Energy	-2149.93644011
Nuclear Repulsion	2905.68857895	Eh
Dispersion correction	-0.024582105	Eh

Report data

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