Cyfluthrin_CONF146_gas

Title:	Cyfluthrin_CONF146_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454899
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_CONF146_gas
Cl	-5.060810	3.627052	0.824314
Cl	-4.770507	5.813763	-1.035143
F	2.738780	-4.167444	-1.455051
O	1.083033	1.682038	-0.302837
O	-0.541217	0.960661	1.061785
O	1.013659	-3.718498	0.617063
N	4.212779	2.513519	0.380547
C	-2.245599	1.330169	-1.552940
C	-2.527223	2.443248	-0.587158
C	-1.095787	2.123038	-0.955383
C	-2.494854	1.539443	-3.027379
C	-2.527518	-0.081891	-1.101078
C	-3.104593	3.724958	-1.017824
C	-0.204080	1.526444	0.057622
C	-4.169970	4.303638	-0.477652
C	2.063218	1.034228	0.504356
C	2.308474	-0.368294	0.005977
C	3.263489	1.868870	0.426510
C	1.615620	-1.424599	0.587703
C	3.153353	-0.609701	-1.069195
C	1.753718	-2.709935	0.093158
C	3.306315	-1.894613	-1.564137
C	2.603936	-2.930882	-0.985070
C	1.633018	-4.718666	1.315510
C	2.912989	-4.602329	1.836934
C	0.888305	-5.872422	1.519233
C	3.446958	-5.660215	2.559967
C	1.433970	-6.915717	2.246374
C	2.716467	-6.818120	2.768985
H	-2.819729	2.113313	0.403390
H	-0.600889	2.800351	-1.642661
H	-2.221031	2.535625	-3.372528
H	-1.918781	0.822072	-3.613231
H	-3.550127	1.389211	-3.260146
H	-2.420057	-0.216879	-0.028034
H	-3.551762	-0.348114	-1.366625
H	-1.862656	-0.790189	-1.598767
H	-2.632970	4.252406	-1.837872
H	1.742169	1.009614	1.550062
H	0.942978	-1.256761	1.418960
H	3.706236	0.200552	-1.526599
H	3.963705	-2.095207	-2.399096
H	3.494864	-3.700463	1.696436
H	-0.108999	-5.943725	1.105667
H	4.445756	-5.568351	2.965749
H	0.851309	-7.814246	2.401128
H	3.140411	-7.636925	3.333799

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	1.716531
Cl2	C15	1.718115
F3	C23	1.329718
O4	C16	1.425476
O4	C14	1.345660
O5	C14	1.200881
O6	C21	1.356231
O6	C24	1.368126
N7	C18	1.148406
C8	C12	1.509162
C8	C11	1.509932
C8	C9	1.500331
C8	C10	1.519139
C9	C13	1.470241
C9	H30	1.084252
C9	C10	1.512327
C10	C14	1.475549
C10	H31	1.084448
C11	H32	1.089259
C11	H34	1.091032
C11	H33	1.090735
C12	H35	1.086827
C12	H36	1.091085
C12	H37	1.091523
C13	C15	1.327285
C13	H38	1.083101
C16	C17	1.508509
C16	C18	1.464014
C16	H39	1.094157
C17	C19	1.390767
C17	C20	1.388558
C19	H40	1.082407
C19	C21	1.384101
C20	C22	1.385411
C20	H41	1.082316
C21	C23	1.390778
C22	H42	1.081460
C22	C23	1.379314
C24	C25	1.386991
C24	C26	1.388256
C25	C27	1.388172
C25	H43	1.082442
C26	H44	1.082006
C26	C28	1.383817
C27	H45	1.081987
C27	C29	1.384937
C28	C29	1.388325
C28	H46	1.082034
C29	H47	1.081289

Total SCF energy

	Value	Units
Total Energy	-2149.91455374	Eh
Nuclear Repulsion	2855.32251232	Eh
Electronic Energy	-5005.23706606	Eh
One Electron Energy	-8623.63808823	Eh
Two Electron Energy	3618.40102217	Eh
Potential Energy	-4293.44080984	Eh
Kinetic Energy	2143.52625610	Eh
Virial Ratio	2.00298027
Dispersion correction	-0.023590514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.34445	-12.68904	-0.34459
y	-26.46690	25.55405	-0.91284
z	-3.92705	3.17392	-0.75313
μ [Debye]			3.13294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91455374	Eh
Final Single Point Energy	-2149.93814425
Nuclear Repulsion	2855.32251232	Eh
Dispersion correction	-0.023590514	Eh

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