Permethrin_cis_CONF65_gas

Title:	Permethrin_cis_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461079
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF65_gas
Cl	-1.852158	-0.369478	0.680479
Cl	-0.962016	-0.691439	-2.049687
O	0.318768	2.850715	-0.005744
O	0.148969	2.895719	2.227501
O	1.652982	-2.094393	1.444354
C	-2.483507	3.967641	-0.165296
C	-2.621936	2.482200	-0.118695
C	-1.806888	3.200087	0.951218
C	-3.688096	4.774853	0.265286
C	-1.707958	4.639947	-1.272636
C	-1.990560	1.597955	-1.120568
C	-0.353876	2.973063	1.138171
C	-1.654601	0.341522	-0.868426
C	1.713936	2.537205	0.035434
C	1.944242	1.083640	-0.261972
C	1.671753	0.121822	0.703653
C	2.423038	0.689600	-1.505012
C	1.889739	-1.220204	0.429157
C	2.646307	-0.652771	-1.768211
C	2.386595	-1.615668	-0.808078
C	1.309203	-3.387746	1.173095
C	1.999908	-4.389884	1.837138
C	0.267720	-3.701616	0.308001
C	1.643125	-5.715233	1.637347
C	-0.070449	-5.030317	0.108842
C	0.612279	-6.041933	0.769510
H	-3.568793	2.103317	0.257235
H	-2.296409	3.272757	1.914945
H	-4.252010	4.280203	1.056866
H	-3.386818	5.755314	0.637230
H	-4.366076	4.930200	-0.575580
H	-2.380759	4.859014	-2.104029
H	-1.298353	5.589719	-0.925616
H	-0.882784	4.049705	-1.658030
H	-1.811601	1.972707	-2.120449
H	2.177848	3.157929	-0.731566
H	2.136763	2.814448	1.001187
H	1.303698	0.409249	1.680736
H	2.629459	1.431294	-2.266603
H	3.032047	-0.957252	-2.732100
H	2.573668	-2.659775	-1.021088
H	2.805181	-4.126285	2.510335
H	-0.277283	-2.916554	-0.199351
H	2.180360	-6.495127	2.160456
H	-0.883387	-5.273548	-0.562802
H	0.339330	-7.076355	0.611660

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	C13	1.715709
Cl2	C13	1.715243
O3	C14	1.430552
O3	C12	1.332652
O4	C12	1.202279
O5	C21	1.365477
O5	C18	1.360472
C6	C8	1.514449
C6	C9	1.512622
C6	C10	1.509859
C6	C7	1.492605
C7	H27	1.086929
C7	C11	1.477929
C7	C8	1.524591
C8	C12	1.482476
C8	H28	1.083366
C9	H30	1.091061
C9	H29	1.090540
C9	H31	1.091259
C10	H33	1.090993
C10	H34	1.085277
C10	H32	1.091726
C11	C13	1.324790
C11	H35	1.082695
C14	H37	1.090103
C14	H36	1.090322
C14	C15	1.501447
C15	C17	1.389123
C15	C16	1.389883
C16	H38	1.082945
C16	C18	1.387047
C17	H39	1.082931
C17	C19	1.386031
C18	C20	1.390686
C19	H40	1.081936
C19	C20	1.384369
C20	H41	1.081910
C21	C23	1.389816
C21	C22	1.386473
C22	H42	1.082194
C22	C24	1.386997
C23	H43	1.082015
C23	C25	1.385449
C24	H44	1.081896
C24	C26	1.386549
C25	H45	1.082190
C25	C26	1.387792
C26	H46	1.081410

Total SCF energy

	Value	Units
Total Energy	-1958.41850427	Eh
Nuclear Repulsion	2711.54589892	Eh
Electronic Energy	-4669.96440319	Eh
One Electron Energy	-8076.71771516	Eh
Two Electron Energy	3406.75331197	Eh
Potential Energy	-3911.05905034	Eh
Kinetic Energy	1952.64054607	Eh
Virial Ratio	2.00295905
Dispersion correction	-0.029148561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.10481	0.67714	-0.42768
y	15.83423	-15.40083	0.43340
z	-2.00080	0.83050	-1.17030
μ [Debye]			3.35319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.41850427	Eh
Final Single Point Energy	-1958.44765283
Nuclear Repulsion	2711.54589892	Eh
Dispersion correction	-0.029148561	Eh

Report data

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