Permethrin_trans_CONF177_gas

Title:	Permethrin_trans_CONF177_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411196
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_CONF177_gas
Cl	1.250305	-1.001809	1.737426
Cl	3.550546	-2.277048	2.942705
O	-1.788136	-2.463384	-0.540660
O	-0.492520	-1.403327	-2.024646
O	-2.448493	3.306149	-0.935070
C	1.422978	-3.857760	-1.559525
C	1.852796	-2.692405	-0.734780
C	0.414996	-3.155865	-0.668975
C	1.816015	-5.244693	-1.109744
C	1.371440	-3.706019	-3.059365
C	2.716608	-2.833376	0.457407
C	-0.632606	-2.242852	-1.176144
C	2.532219	-2.131292	1.567591
C	-2.839753	-1.532036	-0.781833
C	-2.574458	-0.219929	-0.098345
C	-2.591903	0.963451	-0.820541
C	-2.294034	-0.188565	1.263954
C	-2.357619	2.172444	-0.182603
C	-2.046827	1.021852	1.890445
C	-2.081135	2.210283	1.177156
C	-1.505231	4.282500	-0.799842
C	-0.156733	3.992233	-0.630978
C	-1.936457	5.598247	-0.889629
C	0.755049	5.032734	-0.546453
C	-1.011554	6.627677	-0.812433
C	0.335868	6.352103	-0.634891
H	1.984351	-1.762952	-1.283119
H	0.131481	-3.705918	0.220636
H	1.123157	-5.986172	-1.509467
H	2.814707	-5.499572	-1.470019
H	1.817231	-5.348653	-0.024399
H	2.343819	-3.957621	-3.486114
H	0.636025	-4.386390	-3.491513
H	1.119110	-2.696600	-3.373313
H	3.556009	-3.517797	0.425812
H	-3.000345	-1.389930	-1.852305
H	-3.728584	-2.009029	-0.367570
H	-2.776350	0.954047	-1.887240
H	-2.264810	-1.107395	1.835498
H	-1.833179	1.046105	2.950753
H	-1.895604	3.153675	1.674167
H	0.180753	2.965436	-0.572459
H	-2.989818	5.805972	-1.023471
H	1.804735	4.805093	-0.416781
H	-1.350947	7.652552	-0.883711
H	1.053981	7.158101	-0.569516

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	1.716939
Cl2	C13	1.717316
O3	C14	1.425297
O3	C12	1.337058
O4	C12	1.201824
O5	C21	1.364291
O5	C18	1.363727
C6	C10	1.508377
C6	C8	1.517156
C6	C9	1.510087
C6	C7	1.490973
C7	H27	1.087136
C7	C11	1.478971
C7	C8	1.512083
C8	H28	1.083673
C8	C12	1.479285
C9	H30	1.091855
C9	H31	1.090313
C9	H29	1.090698
C10	H34	1.086812
C10	H32	1.091302
C10	H33	1.091097
C11	H35	1.083524
C11	C13	1.326435
C14	C15	1.503051
C14	H37	1.090485
C14	H36	1.091739
C15	C17	1.391215
C15	C16	1.386456
C16	H38	1.082569
C16	C18	1.386909
C17	C19	1.385176
C17	H39	1.082481
C18	C20	1.388099
C19	C20	1.386480
C19	H40	1.081890
C20	H41	1.082326
C21	C22	1.389682
C21	C23	1.387519
C22	C24	1.386050
C22	H42	1.082420
C23	C25	1.386049
C23	H43	1.081958
C24	H44	1.081885
C24	C26	1.387180
C25	H45	1.081960
C25	C26	1.386726
C26	H46	1.081477

Total SCF energy

	Value	Units
Total Energy	-1958.42434604	Eh
Nuclear Repulsion	2552.95229251	Eh
Electronic Energy	-4511.37663855	Eh
One Electron Energy	-7759.41481263	Eh
Two Electron Energy	3248.03817408	Eh
Potential Energy	-3911.06640493	Eh
Kinetic Energy	1952.64205889	Eh
Virial Ratio	2.00296126
Dispersion correction	-0.024073561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.19153	7.37052	0.17899
y	-2.63722	1.90887	-0.72834
z	-20.37250	20.46208	0.08958
μ [Debye]			1.91994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42434604	Eh
Final Single Point Energy	-1958.4484196
Nuclear Repulsion	2552.95229251	Eh
Dispersion correction	-0.024073561	Eh

Report data

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