Cyfluthrin_CONF50_gas

Title:	Cyfluthrin_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454998
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_CONF50_gas
Cl	-3.386863	4.912563	1.667736
Cl	-4.974012	5.463077	-0.678167
F	2.918195	-2.994138	2.597271
O	0.864414	1.126532	-1.659786
O	0.767599	2.215385	0.291378
O	0.871773	-3.270214	0.810014
N	3.225869	-0.018255	-3.669172
C	-2.230163	1.103288	-0.120747
C	-2.141931	2.603509	-0.046272
C	-1.232072	1.852802	-0.983138
C	-3.386143	0.458033	-0.845933
C	-1.760691	0.309111	1.073663
C	-3.188215	3.476004	-0.597942
C	0.213172	1.787881	-0.680432
C	-3.767446	4.479332	0.050118
C	2.233692	0.853567	-1.414335
C	2.425275	-0.181619	-0.330481
C	2.772567	0.371078	-2.688479
C	1.596724	-1.296364	-0.287673
C	3.422458	-0.026433	0.617443
C	1.748706	-2.239570	0.711634
C	3.604311	-0.982809	1.605352
C	2.766540	-2.076283	1.647005
C	1.286613	-4.541227	0.515467
C	0.465957	-5.568330	0.961154
C	2.429944	-4.816684	-0.219573
C	0.795189	-6.879537	0.665682
C	2.748037	-6.138070	-0.502719
C	1.938199	-7.173067	-0.065566
H	-1.652292	2.979349	0.844879
H	-1.466838	1.873312	-2.042268
H	-3.125964	-0.558522	-1.144193
H	-4.260183	0.400998	-0.195464
H	-3.681216	0.995025	-1.746552
H	-0.954225	0.794431	1.619498
H	-2.589804	0.169535	1.768939
H	-1.413559	-0.681618	0.772911
H	-3.519730	3.303431	-1.614520
H	2.771402	1.769215	-1.144341
H	0.810207	-1.439542	-1.018563
H	4.057777	0.849474	0.603285
H	4.376225	-0.871314	2.354543
H	-0.421189	-5.332782	1.533959
H	3.067429	-4.021310	-0.583588
H	0.153889	-7.678239	1.014053
H	3.639433	-6.352422	-1.077120
H	2.192861	-8.199172	-0.292473

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	1.717329
Cl2	C15	1.718707
F3	C23	1.329836
O4	C16	1.417631
O4	C14	1.349308
O5	C14	1.197733
O6	C21	1.356804
O6	C24	1.369060
N7	C18	1.148400
C8	C9	1.504658
C8	C10	1.517127
C8	C11	1.509483
C8	C12	1.509217
C9	C13	1.469795
C9	H30	1.084044
C9	C10	1.506361
C10	H31	1.085031
C10	C14	1.478031
C11	H32	1.090888
C11	H34	1.089286
C11	H33	1.091013
C12	H35	1.088053
C12	H36	1.091017
C12	H37	1.092015
C13	C15	1.327463
C13	H38	1.083104
C16	C17	1.510978
C16	H39	1.095646
C16	C18	1.465136
C17	C20	1.384564
C17	C19	1.389599
C19	H40	1.083194
C19	C21	1.382516
C20	C22	1.386971
C20	H41	1.082148
C21	C23	1.391965
C22	H42	1.081466
C22	C23	1.378144
C24	C26	1.386855
C24	C25	1.388184
C25	C27	1.383821
C25	H43	1.081950
C26	C28	1.388314
C26	H44	1.082365
C27	C29	1.388292
C27	H45	1.081921
C28	C29	1.384976
C28	H46	1.081883
C29	H47	1.081310

Total SCF energy

	Value	Units
Total Energy	-2149.91244844	Eh
Nuclear Repulsion	2901.86762643	Eh
Electronic Energy	-5051.78007487	Eh
One Electron Energy	-8716.75298147	Eh
Two Electron Energy	3664.97290661	Eh
Potential Energy	-4293.44304579	Eh
Kinetic Energy	2143.53059735	Eh
Virial Ratio	2.00297726
Dispersion correction	-0.024944277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.82726	-7.15045	-0.32319
y	-31.60412	31.15876	-0.44536
z	-4.47252	4.92543	0.45290
μ [Debye]			1.81149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91244844	Eh
Final Single Point Energy	-2149.93739271
Nuclear Repulsion	2901.86762643	Eh
Dispersion correction	-0.024944277	Eh

Report data

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