Cyfluthrin_CONF21_gas

Title:	Cyfluthrin_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454928
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_CONF21_gas
Cl	-2.403088	-0.770272	-1.476703
Cl	-4.497632	-1.133993	0.473860
F	3.832538	-3.005736	1.037090
O	1.000970	2.369065	-0.287142
O	1.352547	2.563684	1.910234
O	1.793623	-2.669091	-0.703709
N	2.865325	2.669864	-3.000225
C	-1.844680	3.370347	0.347785
C	-1.806030	1.893813	0.088389
C	-0.882570	2.501519	1.132085
C	-2.981500	3.965546	1.146366
C	-1.357653	4.297143	-0.740874
C	-2.874416	0.982200	0.514679
C	0.587923	2.491085	0.990253
C	-3.200656	-0.154343	-0.090440
C	2.395752	2.183486	-0.476319
C	2.815972	0.785005	-0.099672
C	2.640702	2.453462	-1.894920
C	2.102506	-0.301324	-0.590058
C	3.886278	0.581226	0.756752
C	2.449037	-1.587048	-0.214219
C	4.249167	-0.702953	1.128236
C	3.518452	-1.773123	0.654497
C	0.535627	-2.952865	-0.246968
C	-0.028386	-2.355668	0.871367
C	-0.168930	-3.908811	-0.967405
C	-1.304513	-2.732203	1.267406
C	-1.437862	-4.274783	-0.555435
C	-2.014655	-3.688973	0.562740
H	-1.319741	1.616173	-0.838456
H	-1.163134	2.347281	2.167747
H	-2.696880	4.946154	1.530106
H	-3.863716	4.097448	0.518178
H	-3.271442	3.360110	2.004582
H	-0.921316	5.201490	-0.312719
H	-0.619839	3.843213	-1.397046
H	-2.201685	4.602081	-1.361319
H	-3.456921	1.246199	1.388401
H	2.968615	2.910356	0.109315
H	1.263250	-0.164498	-1.262560
H	4.435084	1.425284	1.153074
H	5.076718	-0.876832	1.802527
H	0.509863	-1.609402	1.440378
H	0.285863	-4.361800	-1.838651
H	-1.743359	-2.264781	2.138974
H	-1.983281	-5.020131	-1.118966
H	-3.009823	-3.970375	0.876146

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	1.713829
Cl2	C15	1.720551
F3	C23	1.328293
O4	C16	1.419734
O4	C14	1.348048
O5	C14	1.198451
O6	C24	1.368099
O6	C21	1.356460
N7	C18	1.148470
C8	C9	1.499644
C8	C12	1.510405
C8	C10	1.515138
C8	C11	1.511408
C9	H30	1.082868
C9	C10	1.520324
C9	C13	1.467723
C10	H31	1.084021
C10	C14	1.477354
C11	H33	1.091019
C11	H32	1.090806
C11	H34	1.089566
C12	H36	1.086731
C12	H35	1.091582
C12	H37	1.091022
C13	H38	1.082773
C13	C15	1.328281
C16	C17	1.508044
C16	C18	1.464690
C16	H39	1.095207
C17	C19	1.389109
C17	C20	1.385837
C19	H40	1.084127
C19	C21	1.383627
C20	H41	1.081986
C20	C22	1.385209
C21	C23	1.390302
C22	C23	1.379723
C22	H42	1.081547
C24	C26	1.388979
C24	C25	1.387598
C25	H43	1.081850
C25	C27	1.388209
C26	H44	1.082176
C26	C28	1.383417
C27	C29	1.384292
C27	H45	1.081989
C28	H46	1.081939
C28	C29	1.387868
C29	H47	1.080634

Total SCF energy

	Value	Units
Total Energy	-2149.90967075	Eh
Nuclear Repulsion	3145.39595365	Eh
Electronic Energy	-5295.30562440	Eh
One Electron Energy	-9203.95804309	Eh
Two Electron Energy	3908.65241870	Eh
Potential Energy	-4293.45521074	Eh
Kinetic Energy	2143.54553998	Eh
Virial Ratio	2.00296897
Dispersion correction	-0.030098356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.77748	3.89615	-0.88133
y	22.27936	-21.52034	0.75902
z	6.73621	-5.64602	1.09019
μ [Debye]			4.05206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.90967075	Eh
Final Single Point Energy	-2149.93976911
Nuclear Repulsion	3145.39595365	Eh
Dispersion correction	-0.030098356	Eh

Report data

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