Cyfluthrin_beta_CONF160_gas

Title:	Cyfluthrin_beta_CONF160_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455367
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_CONF160_gas
Cl	-2.994073	5.645387	1.111957
Cl	-5.534902	4.316072	1.425345
F	4.539666	-1.868008	-2.818205
O	0.198622	0.162268	1.117606
O	0.827739	2.247213	0.596679
O	2.780127	-3.535857	-1.780598
N	1.312333	-1.939134	3.426067
C	-1.684523	2.087557	-1.272625
C	-2.015651	2.879177	-0.041926
C	-1.391450	1.503884	0.096623
C	-0.566508	2.588822	-2.154709
C	-2.788583	1.414167	-2.052895
C	-3.397748	3.075927	0.413628
C	-0.012786	1.390090	0.611752
C	-3.898005	4.199763	0.912303
C	1.524408	-0.126949	1.556169
C	2.374618	-0.609185	0.409052
C	1.388822	-1.143577	2.601393
C	2.163109	-1.881981	-0.116576
C	3.315695	0.233754	-0.155444
C	2.899510	-2.319945	-1.203844
C	4.053030	-0.195540	-1.251367
C	3.839935	-1.453318	-1.764292
C	1.902799	-4.436882	-1.225784
C	2.310524	-5.231290	-0.165531
C	0.627445	-4.549141	-1.754192
C	1.422237	-6.151461	0.370152
C	-0.251661	-5.475141	-1.211849
C	0.140954	-6.273665	-0.148108
H	-1.336074	3.698777	0.161432
H	-2.048861	0.698269	0.403494
H	-0.978700	3.247357	-2.920697
H	0.190270	3.146965	-1.610312
H	-0.072778	1.758937	-2.663373
H	-2.379841	0.606255	-2.661266
H	-3.562019	0.981193	-1.419887
H	-3.271070	2.126029	-2.724236
H	-4.080127	2.237462	0.349299
H	1.979722	0.758934	2.008934
H	1.428528	-2.537984	0.334225
H	3.471212	1.227464	0.240771
H	4.792834	0.445544	-1.711150
H	3.311345	-5.130012	0.233649
H	0.331228	-3.922391	-2.585003
H	1.733758	-6.772359	1.199203
H	-1.248272	-5.568723	-1.622120
H	-0.548525	-6.991257	0.275458

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	1.716620
Cl2	C15	1.719352
F3	C23	1.331287
O4	C16	1.426076
O4	C14	1.344667
O5	C14	1.200570
O6	C24	1.374543
O6	C21	1.351051
N7	C18	1.148411
C8	C9	1.500309
C8	C11	1.509734
C8	C12	1.510372
C8	C10	1.517039
C9	H30	1.083939
C9	C13	1.468480
C9	C10	1.516659
C10	H31	1.084147
C10	C14	1.476151
C11	H32	1.091012
C11	H33	1.086556
C11	H34	1.091429
C12	H35	1.090829
C12	H36	1.089206
C12	H37	1.090981
C13	C15	1.327381
C13	H38	1.082960
C16	H39	1.094119
C16	C17	1.507079
C16	C18	1.464380
C17	C19	1.393209
C17	C20	1.383773
C19	H40	1.083130
C19	C21	1.384287
C20	H41	1.081033
C20	C22	1.388886
C21	C23	1.396261
C22	H42	1.081526
C22	C23	1.374957
C24	C25	1.386167
C24	C26	1.385043
C25	H43	1.082241
C25	C27	1.386624
C26	H44	1.082038
C26	C28	1.387242
C27	H45	1.081612
C27	C29	1.387521
C28	C29	1.386842
C28	H46	1.081810
C29	H47	1.081540

Total SCF energy

	Value	Units
Total Energy	-2149.91445923	Eh
Nuclear Repulsion	2886.50964117	Eh
Electronic Energy	-5036.42410040	Eh
One Electron Energy	-8686.23605392	Eh
Two Electron Energy	3649.81195352	Eh
Potential Energy	-4293.43792007	Eh
Kinetic Energy	2143.52346084	Eh
Virial Ratio	2.00298154
Dispersion correction	-0.023711460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.02256	-5.51934	-0.49678
y	-21.54512	21.33396	-0.21117
z	-13.89904	12.83433	-1.06471
μ [Debye]			3.03422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91445923	Eh
Final Single Point Energy	-2149.93817069
Nuclear Repulsion	2886.50964117	Eh
Dispersion correction	-0.023711460	Eh

Report data

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