Permethrin_cis_CONF47_gas

Title:	Permethrin_cis_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411299
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF47_gas
Cl	-1.179060	-0.542842	-1.269163
Cl	-0.963411	0.802101	-3.814803
O	0.392457	1.906575	1.450287
O	0.047442	3.103469	-0.408565
O	2.375592	-2.987415	0.315815
C	-2.924730	3.194590	0.417212
C	-2.737468	1.914423	-0.324320
C	-1.810792	2.263642	0.839762
C	-4.091508	3.257266	1.376226
C	-2.642516	4.519624	-0.247131
C	-2.221626	1.877653	-1.708908
C	-0.382181	2.498721	0.538303
C	-1.552694	0.846609	-2.203831
C	1.791296	1.815426	1.156434
C	2.051850	0.670247	0.219536
C	2.090938	-0.622562	0.730542
C	2.204069	0.878838	-1.145674
C	2.270878	-1.701335	-0.123678
C	2.392190	-0.205208	-1.989725
C	2.420908	-1.494738	-1.488335
C	1.664675	-3.433638	1.388836
C	0.353910	-3.046426	1.642724
C	2.290549	-4.364851	2.206948
C	-0.318556	-3.595292	2.723831
C	1.602101	-4.912651	3.277470
C	0.296623	-4.527884	3.545609
H	-3.434603	1.114711	-0.089433
H	-1.982403	1.703025	1.751060
H	-3.897913	3.973025	2.176857
H	-4.998801	3.572975	0.858352
H	-4.295266	2.290651	1.838843
H	-1.811282	4.492342	-0.944841
H	-3.532221	4.854635	-0.783913
H	-2.411535	5.275838	0.504573
H	-2.394070	2.723247	-2.362096
H	2.166250	2.756008	0.751367
H	2.266938	1.644695	2.121673
H	1.984264	-0.781455	1.797189
H	2.159774	1.881280	-1.547762
H	2.503129	-0.045323	-3.053784
H	2.562000	-2.344235	-2.143532
H	-0.141524	-2.324593	1.006840
H	3.309857	-4.659112	1.993306
H	-1.339093	-3.292443	2.918070
H	2.094506	-5.641126	3.908216
H	-0.237601	-4.952961	4.384319

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	1.715745
Cl2	C13	1.715945
O3	C14	1.432274
O3	C12	1.335071
O4	C12	1.202853
O5	C18	1.363129
O5	C21	1.362311
C6	C8	1.511976
C6	C10	1.508878
C6	C9	1.511624
C6	C7	1.491229
C7	C8	1.528322
C7	H27	1.086604
C7	C11	1.478015
C8	C12	1.478874
C8	H28	1.083608
C9	H29	1.091238
C9	H30	1.091351
C9	H31	1.090815
C10	H34	1.090995
C10	H32	1.085584
C10	H33	1.091761
C11	C13	1.324942
C11	H35	1.082322
C14	H36	1.090580
C14	H37	1.089528
C14	C15	1.502365
C15	C16	1.390687
C15	C17	1.389417
C16	H38	1.083680
C16	C18	1.387740
C17	C19	1.386711
C17	H39	1.080984
C18	C20	1.388337
C19	H40	1.081708
C19	C20	1.383873
C20	H41	1.082051
C21	C22	1.390143
C21	C23	1.388590
C22	C24	1.386455
C22	H42	1.082056
C23	H43	1.082230
C23	C25	1.385663
C24	H44	1.082101
C24	C26	1.386900
C25	H45	1.082118
C25	C26	1.387161
C26	H46	1.081444

Total SCF energy

	Value	Units
Total Energy	-1958.42132029	Eh
Nuclear Repulsion	2678.68836183	Eh
Electronic Energy	-4637.10968212	Eh
One Electron Energy	-8011.09423466	Eh
Two Electron Energy	3373.98455254	Eh
Potential Energy	-3911.05670691	Eh
Kinetic Energy	1952.63538663	Eh
Virial Ratio	2.00296314
Dispersion correction	-0.027439482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.41721	6.73631	-0.68091
y	11.00833	-10.67212	0.33621
z	21.54104	-20.70807	0.83298
μ [Debye]			2.86505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42132029	Eh
Final Single Point Energy	-1958.44875977
Nuclear Repulsion	2678.68836183	Eh
Dispersion correction	-0.027439482	Eh

Report data

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