Permethrin_trans_CONF48_water

Title:	Permethrin_trans_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410909
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_CONF48_water
Cl	4.426066	-2.328681	1.435768
Cl	4.566835	-4.827024	-0.001614
O	-1.716716	-1.720576	0.258110
O	-0.255180	-0.193889	0.998244
O	-3.286240	3.656622	0.190205
C	1.345293	-1.034081	-1.550654
C	1.902136	-1.762055	-0.361917
C	0.410109	-1.805625	-0.641919
C	1.529515	-1.603140	-2.936948
C	1.388537	0.474514	-1.527628
C	2.668266	-3.005642	-0.496304
C	-0.519956	-1.138219	0.289295
C	3.737422	-3.332838	0.218225
C	-2.782147	-1.156508	1.043139
C	-3.410112	-0.005523	0.313473
C	-3.068497	1.301309	0.635436
C	-4.306691	-0.247625	-0.725107
C	-3.594975	2.352173	-0.103900
C	-4.848801	0.811325	-1.435993
C	-4.485417	2.117913	-1.139854
C	-1.977449	4.000731	0.422553
C	-0.917705	3.407126	-0.254364
C	-1.751716	5.018416	1.339018
C	0.375139	3.842585	-0.000174
C	-0.453907	5.448466	1.575519
C	0.615178	4.860972	0.912742
H	2.188414	-1.119127	0.462622
H	0.035498	-2.731898	-1.062335
H	1.397851	-2.683453	-2.979184
H	0.803534	-1.160183	-3.620626
H	2.525998	-1.369158	-3.315598
H	2.285667	0.815238	-2.047516
H	0.527058	0.896425	-2.049258
H	1.418409	0.890234	-0.523424
H	2.335106	-3.728201	-1.231708
H	-3.492059	-1.972140	1.166325
H	-2.423616	-0.865258	2.030465
H	-2.391479	1.496857	1.457772
H	-4.586497	-1.264520	-0.970895
H	-5.552331	0.622735	-2.236239
H	-4.893284	2.947056	-1.703890
H	-1.086465	2.619319	-0.977702
H	-2.586570	5.471298	1.858936
H	1.199195	3.382109	-0.530193
H	-0.281431	6.243053	2.289548
H	1.626149	5.194812	1.103739

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	1.721910
Cl2	C13	1.723034
O3	C12	1.331295
O3	C14	1.438606
O4	C12	1.210155
O5	C21	1.373073
O5	C18	1.372371
C6	C10	1.509390
C6	C8	1.515140
C6	C9	1.509827
C6	C7	1.501038
C7	C8	1.518698
C7	C11	1.466807
C7	H27	1.084055
C8	H28	1.084004
C8	C12	1.475673
C9	H30	1.091181
C9	H31	1.091376
C9	H29	1.089126
C10	H34	1.087263
C10	H32	1.091430
C10	H33	1.091903
C11	C13	1.326915
C11	H35	1.083469
C14	H37	1.090038
C14	C15	1.500506
C14	H36	1.088304
C15	C16	1.388586
C15	C17	1.393239
C16	H38	1.082972
C16	C18	1.388565
C17	H39	1.082949
C17	C19	1.385863
C18	C20	1.385989
C19	H40	1.082088
C19	C20	1.388135
C20	H41	1.082576
C21	C23	1.388001
C21	C22	1.390554
C22	H42	1.082745
C22	C24	1.387690
C23	C25	1.387510
C23	H43	1.082773
C24	C26	1.388577
C24	H44	1.082602
C25	H45	1.082106
C25	C26	1.388296
C26	H46	1.081661

Solvation input


CPCM Dielectric	-0.03059420Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1958.43601372	Eh
Nuclear Repulsion	2515.21414596	Eh
Electronic Energy	-4473.65015969	Eh
One Electron Energy	-7684.49016235	Eh
Two Electron Energy	3210.84000267	Eh
Potential Energy	-3910.99450598	Eh
Kinetic Energy	1952.55849225	Eh
Virial Ratio	2.00301016
Dispersion correction	-0.024022860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.65734	21.81578	-0.84157
y	22.02796	-22.71248	-0.68452
z	-14.31007	12.94627	-1.36380
μ [Debye]			4.42940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43601372	Eh
Final Single Point Energy	-1958.46003658
CPCM Dielectric	-0.0305942	Eh
Nuclear Repulsion	2515.21414596	Eh
Dispersion correction	-0.024022860	Eh

Report data

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