Permethrin_trans_CONF176_gas

Title:	Permethrin_trans_CONF176_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418014
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_CONF176_gas
Cl	3.762010	-0.199897	0.830751
Cl	5.314426	-2.623279	0.613143
O	-1.124046	-1.514102	1.156162
O	-2.095426	-3.310028	0.234158
O	-2.853799	3.310318	-0.529225
C	0.620614	-2.059862	-1.458417
C	1.365433	-1.959604	-0.150195
C	0.172485	-2.872245	-0.265353
C	1.232812	-2.819686	-2.610079
C	-0.189045	-0.864063	-1.899599
C	2.706535	-2.537438	0.019188
C	-1.134472	-2.607005	0.391824
C	3.778779	-1.872115	0.431331
C	-2.375130	-1.048055	1.674203
C	-3.044776	-0.153906	0.671229
C	-2.632478	1.170566	0.566565
C	-4.022903	-0.643801	-0.185649
C	-3.188341	1.996823	-0.400519
C	-4.583149	0.194376	-1.138471
C	-4.166648	1.509360	-1.257631
C	-1.583819	3.723569	-0.242710
C	-0.468373	3.067774	-0.749801
C	-1.438164	4.863295	0.533308
C	0.796269	3.555191	-0.461312
C	-0.167194	5.349216	0.802295
C	0.953805	4.695695	0.313700
H	1.197432	-1.038048	0.393505
H	0.369624	-3.936254	-0.346309
H	1.956390	-2.197658	-3.139607
H	1.746408	-3.727898	-2.297049
H	0.459926	-3.113288	-3.321801
H	0.419291	-0.219188	-2.536722
H	-1.060396	-1.176527	-2.477963
H	-0.546845	-0.261584	-1.066429
H	2.847582	-3.588033	-0.204327
H	-3.013704	-1.885946	1.954863
H	-2.116440	-0.495909	2.577207
H	-1.876626	1.553195	1.242495
H	-4.336849	-1.676224	-0.113344
H	-5.346793	-0.183326	-1.805255
H	-4.596411	2.164760	-2.003593
H	-0.585262	2.186108	-1.367034
H	-2.317738	5.364338	0.915619
H	1.664281	3.040697	-0.852261
H	-0.056088	6.240706	1.405270
H	1.943454	5.073358	0.531623

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	1.719340
Cl2	C13	1.719161
O3	C12	1.333701
O3	C14	1.432054
O4	C12	1.201055
O5	C18	1.361526
O5	C21	1.365912
C6	C9	1.509452
C6	C7	1.508725
C6	C8	1.511353
C6	C10	1.510008
C7	C11	1.470081
C7	C8	1.506420
C7	H27	1.083097
C8	H28	1.085142
C8	C12	1.486731
C9	H29	1.091276
C9	H30	1.089320
C9	H31	1.090918
C10	H32	1.091724
C10	H34	1.088657
C10	H33	1.091509
C11	C13	1.327488
C11	H35	1.083330
C14	C15	1.501294
C14	H37	1.089588
C14	H36	1.090233
C15	C16	1.391104
C15	C17	1.389593
C16	C18	1.388141
C16	H38	1.083789
C17	H39	1.081521
C17	C19	1.387186
C18	C20	1.389009
C19	C20	1.384505
C19	H40	1.081856
C20	H41	1.081991
C21	C22	1.389758
C21	C23	1.386504
C22	C24	1.385684
C22	H42	1.082578
C23	H43	1.082061
C23	C25	1.387025
C24	C26	1.387880
C24	H44	1.082123
C25	H45	1.081979
C25	C26	1.386526
C26	H46	1.081446

Total SCF energy

	Value	Units
Total Energy	-1958.42349870	Eh
Nuclear Repulsion	2565.26197183	Eh
Electronic Energy	-4523.68547053	Eh
One Electron Energy	-7783.26659667	Eh
Two Electron Energy	3259.58112615	Eh
Potential Energy	-3911.04083289	Eh
Kinetic Energy	1952.61733419	Eh
Virial Ratio	2.00297353
Dispersion correction	-0.025323491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.81163	24.79422	-0.01742
y	5.50321	-5.17875	0.32446
z	-13.13972	12.90483	-0.23488
μ [Debye]			1.01910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4234987	Eh
Final Single Point Energy	-1958.44882219
Nuclear Repulsion	2565.26197183	Eh
Dispersion correction	-0.025323491	Eh

Report data

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