Permethrin_trans_CONF57_gas

Title:	Permethrin_trans_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411120
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_CONF57_gas
Cl	4.673016	-1.566418	0.796964
Cl	4.974917	-4.366338	0.168325
O	-1.722262	-1.914481	0.740249
O	-0.253511	-0.236523	0.933832
O	-3.299636	3.500938	-0.030355
C	0.947156	-1.598853	-1.615424
C	1.788713	-1.892828	-0.406233
C	0.300620	-2.161749	-0.366214
C	1.004372	-2.521347	-2.809658
C	0.748630	-0.152698	-2.001263
C	2.724448	-3.022709	-0.356461
C	-0.553349	-1.317739	0.501058
C	3.956146	-2.980766	0.136678
C	-2.709763	-1.152480	1.442810
C	-3.325369	-0.117887	0.544186
C	-3.023199	1.225499	0.712546
C	-4.170672	-0.512062	-0.488601
C	-3.546285	2.168546	-0.163594
C	-4.703624	0.436313	-1.345281
C	-4.388418	1.778009	-1.193872
C	-2.048061	3.957243	0.266396
C	-0.886397	3.298787	-0.118398
C	-1.976985	5.168137	0.942534
C	0.344038	3.858165	0.190989
C	-0.740104	5.720025	1.232875
C	0.427206	5.067071	0.864285
H	2.093914	-1.014333	0.150460
H	-0.015205	-3.196677	-0.439807
H	0.112940	-2.395537	-3.425781
H	1.872763	-2.291919	-3.429228
H	1.062816	-3.574535	-2.537104
H	0.805905	0.522739	-1.151401
H	1.520247	0.143086	-2.713841
H	-0.220320	-0.009618	-2.483503
H	2.394392	-3.979604	-0.741701
H	-3.450192	-1.888119	1.755430
H	-2.281972	-0.697201	2.337631
H	-2.358566	1.530077	1.510642
H	-4.410470	-1.559547	-0.623022
H	-5.364552	0.132100	-2.145974
H	-4.791308	2.524180	-1.865923
H	-0.930187	2.355298	-0.645715
H	-2.890796	5.669961	1.232356
H	1.245783	3.337080	-0.102586
H	-0.691099	6.664296	1.758957
H	1.391626	5.495856	1.099971

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	1.717632
Cl2	C13	1.720089
O3	C14	1.431571
O3	C12	1.334043
O4	C12	1.202591
O5	C21	1.364813
O5	C18	1.361564
C6	C10	1.509851
C6	C9	1.510120
C6	C7	1.502259
C6	C8	1.515053
C7	C11	1.467892
C7	C8	1.512726
C7	H27	1.083886
C8	H28	1.084545
C8	C12	1.481140
C9	H31	1.089452
C9	H29	1.090911
C9	H30	1.091149
C10	H32	1.087088
C10	H34	1.091738
C10	H33	1.091168
C11	C13	1.327413
C11	H35	1.083049
C14	C15	1.502291
C14	H37	1.091324
C14	H36	1.089555
C15	C16	1.387205
C15	C17	1.391603
C16	H38	1.082341
C16	C18	1.389452
C17	H39	1.082957
C17	C19	1.384685
C18	C20	1.386788
C19	H40	1.081888
C19	C20	1.386516
C20	H41	1.082009
C21	C23	1.388697
C21	C22	1.389638
C22	H42	1.081736
C22	C24	1.386576
C23	C25	1.385191
C23	H43	1.082070
C24	C26	1.386253
C24	H44	1.082063
C25	H45	1.082040
C25	C26	1.387379
C26	H46	1.081439

Total SCF energy

	Value	Units
Total Energy	-1958.42622433	Eh
Nuclear Repulsion	2517.43521427	Eh
Electronic Energy	-4475.86143860	Eh
One Electron Energy	-7688.03334679	Eh
Two Electron Energy	3212.17190819	Eh
Potential Energy	-3911.05175459	Eh
Kinetic Energy	1952.62553027	Eh
Virial Ratio	2.00297072
Dispersion correction	-0.023834644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.19311	26.49482	-0.69829
y	15.17879	-15.74152	-0.56273
z	-12.94251	12.34298	-0.59953
μ [Debye]			2.74198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42622433	Eh
Final Single Point Energy	-1958.45005897
Nuclear Repulsion	2517.43521427	Eh
Dispersion correction	-0.023834644	Eh

Report data

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