Permethrin_trans_CONF164_gas

Title:	Permethrin_trans_CONF164_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411203
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF164_gas
Cl	1.885526	-4.028856	1.379309
Cl	4.251608	-5.047490	0.074349
O	-1.346015	-1.556954	-0.009431
O	0.051127	-0.157658	1.040435
O	-2.830395	3.878394	0.255324
C	1.808526	-0.730898	-1.488461
C	2.329131	-1.469485	-0.299912
C	0.874787	-1.607695	-0.669936
C	2.137598	-1.250807	-2.867338
C	1.711785	0.773516	-1.424955
C	3.249235	-2.619247	-0.443268
C	-0.148832	-1.015913	0.220995
C	3.141602	-3.747250	0.245860
C	-2.463168	-1.005876	0.694477
C	-2.978034	0.226779	0.006452
C	-2.636275	1.489606	0.471884
C	-3.787157	0.103649	-1.119478
C	-3.099915	2.619262	-0.191672
C	-4.251652	1.234974	-1.768938
C	-3.905175	2.497902	-1.313887
C	-1.565137	4.208329	0.645251
C	-0.433840	3.712213	0.009181
C	-1.444475	5.118385	1.686085
C	0.818450	4.134713	0.426529
C	-0.185823	5.536928	2.087189
C	0.951508	5.045624	1.463586
H	2.502841	-0.860117	0.583902
H	0.576835	-2.531941	-1.151680
H	2.180990	-2.339622	-2.905629
H	1.384819	-0.925897	-3.586779
H	3.102661	-0.867326	-3.205732
H	2.653131	1.215397	-1.757302
H	0.925141	1.138255	-2.088585
H	1.504483	1.141007	-0.422723
H	4.085358	-2.531564	-1.127412
H	-3.215051	-1.794625	0.681113
H	-2.202130	-0.801207	1.733673
H	-2.002158	1.590013	1.343724
H	-4.058711	-0.879137	-1.484557
H	-4.885249	1.137620	-2.640651
H	-4.260085	3.388353	-1.815877
H	-0.523461	3.002143	-0.802621
H	-2.335841	5.494281	2.170949
H	1.698020	3.747012	-0.070496
H	-0.096203	6.246362	2.899252
H	1.932797	5.368970	1.782760

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	1.715149
Cl2	C13	1.718183
O3	C14	1.430805
O3	C12	1.333817
O4	C12	1.203357
O5	C21	1.364470
O5	C18	1.363033
C6	C10	1.508858
C6	C8	1.520074
C6	C9	1.509932
C6	C7	1.493047
C7	C8	1.507029
C7	C11	1.479559
C7	H27	1.087489
C8	H28	1.084013
C8	C12	1.480459
C9	H31	1.092206
C9	H29	1.090352
C9	H30	1.090797
C10	H32	1.091717
C10	H34	1.087425
C10	H33	1.091901
C11	C13	1.326225
C11	H35	1.083902
C14	C15	1.502632
C14	H37	1.090852
C14	H36	1.089785
C15	C16	1.388581
C15	C17	1.391962
C16	H38	1.082724
C16	C18	1.389745
C17	H39	1.083002
C17	C19	1.384720
C18	C20	1.386556
C19	H40	1.082038
C19	C20	1.386400
C20	H41	1.082062
C21	C23	1.387839
C21	C22	1.389442
C22	H42	1.082245
C22	C24	1.385971
C23	C25	1.385737
C23	H43	1.082093
C24	H44	1.082123
C24	C26	1.386705
C25	H45	1.082023
C25	C26	1.387005
C26	H46	1.081366

Total SCF energy

	Value	Units
Total Energy	-1958.42453596	Eh
Nuclear Repulsion	2546.52372413	Eh
Electronic Energy	-4504.94826009	Eh
One Electron Energy	-7746.33976194	Eh
Two Electron Energy	3241.39150185	Eh
Potential Energy	-3911.05120832	Eh
Kinetic Energy	1952.62667236	Eh
Virial Ratio	2.00296926
Dispersion correction	-0.024879167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.58114	10.59040	0.00926
y	30.41514	-30.40247	0.01267
z	-13.74530	12.93369	-0.81161
μ [Debye]			2.06333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42453596	Eh
Final Single Point Energy	-1958.44941513
Nuclear Repulsion	2546.52372413	Eh
Dispersion correction	-0.024879167	Eh

Report data

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