Cyfluthrin_CONF46_gas

Title:	Cyfluthrin_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454993
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_CONF46_gas
Cl	-3.996356	0.282753	-0.932083
Cl	-4.786830	-0.884107	1.592234
F	4.468327	-3.022051	1.138387
O	1.101324	2.091925	-0.128679
O	1.536116	2.776516	1.953477
O	2.099664	-2.905662	-0.056924
N	2.779910	2.305729	-2.965405
C	-1.779482	2.952396	0.387105
C	-1.631229	1.474367	0.579603
C	-0.720489	2.411796	1.334617
C	-2.942556	3.645831	1.056137
C	-1.427561	3.554865	-0.951132
C	-2.627812	0.679014	1.326504
C	0.740479	2.458004	1.116556
C	-3.675944	0.114563	0.744077
C	2.490806	1.983414	-0.387888
C	3.029330	0.641184	0.042571
C	2.638071	2.165298	-1.834337
C	2.284031	-0.503215	-0.217466
C	4.257750	0.547524	0.671007
C	2.760780	-1.746552	0.160328
C	4.754358	-0.697660	1.031580
C	4.007688	-1.826105	0.779420
C	0.730973	-2.856912	-0.161696
C	-0.041623	-2.563946	0.953617
C	0.142640	-3.135903	-1.383252
C	-1.422210	-2.560556	0.838552
C	-1.242119	-3.125522	-1.486030
C	-2.026700	-2.834910	-0.380786
H	-1.179296	0.946192	-0.254885
H	-0.950257	2.555573	2.384825
H	-2.737868	4.711185	1.169359
H	-3.844191	3.539350	0.450745
H	-3.162825	3.242818	2.044102
H	-1.048936	4.571612	-0.834245
H	-0.690779	2.982574	-1.507358
H	-2.327903	3.608577	-1.564818
H	-2.495523	0.522474	2.390298
H	3.045127	2.782907	0.114186
H	1.325017	-0.431005	-0.714894
H	4.832376	1.437610	0.890310
H	5.710903	-0.793895	1.526902
H	0.434215	-2.354197	1.903199
H	0.763507	-3.364673	-2.239469
H	-2.031532	-2.350430	1.707121
H	-1.706450	-3.344210	-2.438323
H	-3.104977	-2.828324	-0.463725

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	1.714778
Cl2	C15	1.717783
F3	C23	1.330914
O4	C16	1.417612
O4	C14	1.347157
O5	C14	1.197884
O6	C21	1.351965
O6	C24	1.373561
N7	C18	1.148544
C8	C9	1.497867
C8	C12	1.509204
C8	C10	1.520360
C8	C11	1.510363
C9	H30	1.086086
C9	C10	1.509393
C9	C13	1.477709
C10	H31	1.084621
C10	C14	1.477875
C11	H32	1.090732
C11	H34	1.089501
C11	H33	1.091230
C12	H36	1.086164
C12	H35	1.091235
C12	H37	1.090922
C13	C15	1.325295
C13	H38	1.083357
C16	C17	1.508935
C16	C18	1.465259
C16	H39	1.094778
C17	C19	1.390230
C17	C20	1.383011
C19	H40	1.082754
C19	C21	1.384162
C20	H41	1.081916
C20	C22	1.388206
C21	C23	1.394411
C22	C23	1.376404
C22	H42	1.081473
C24	C26	1.384258
C24	C25	1.388041
C25	H43	1.082646
C25	C27	1.385378
C26	H44	1.082090
C26	C28	1.388607
C27	H45	1.081591
C27	C29	1.388331
C28	C29	1.386213
C28	H46	1.081799
C29	H47	1.081482

Total SCF energy

	Value	Units
Total Energy	-2149.90915287	Eh
Nuclear Repulsion	3112.72953717	Eh
Electronic Energy	-5262.63869005	Eh
One Electron Energy	-9138.26717878	Eh
Two Electron Energy	3875.62848873	Eh
Potential Energy	-4293.45796228	Eh
Kinetic Energy	2143.54880941	Eh
Virial Ratio	2.00296720
Dispersion correction	-0.030270206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.21368	-0.72599	-0.93967
y	17.82642	-17.45850	0.36792
z	-0.32101	1.12898	0.80797
μ [Debye]			3.28586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.90915287	Eh
Final Single Point Energy	-2149.93942308
Nuclear Repulsion	3112.72953717	Eh
Dispersion correction	-0.030270206	Eh

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