Permethrin_trans_CONF314_gas

Title:	Permethrin_trans_CONF314_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417975
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_CONF314_gas
Cl	3.713405	-0.328252	-0.778870
Cl	4.661411	-1.212641	1.796687
O	-2.026137	-2.436267	-0.066383
O	-0.853766	-1.858114	-1.887590
O	-2.132832	2.944196	-0.848366
C	1.114388	-4.043758	-0.794987
C	1.621640	-2.663790	-0.494886
C	0.206203	-3.047785	-0.106501
C	1.567732	-5.213156	0.047680
C	0.899303	-4.413543	-2.242754
C	2.612864	-2.395799	0.553076
C	-0.917469	-2.379805	-0.805309
C	3.533014	-1.439139	0.517870
C	-3.202968	-1.783641	-0.556304
C	-3.302244	-0.385727	-0.016998
C	-2.661491	0.666250	-0.662806
C	-4.008433	-0.140837	1.154466
C	-2.734223	1.948213	-0.139637
C	-4.079729	1.144731	1.668368
C	-3.447300	2.196769	1.027775
C	-1.461660	3.938798	-0.199304
C	-0.663613	3.695526	0.912189
C	-1.558874	5.217685	-0.728569
C	0.028814	4.746292	1.493457
C	-0.853173	6.256729	-0.142301
C	-0.061023	6.028891	0.972944
H	1.673906	-2.009451	-1.357340
H	0.024653	-3.242594	0.944496
H	2.540419	-5.575670	-0.288481
H	1.650669	-4.974824	1.107418
H	0.857825	-6.036672	-0.040158
H	1.812252	-4.854140	-2.646010
H	0.105068	-5.156142	-2.337860
H	0.637776	-3.561644	-2.864372
H	2.605494	-3.019665	1.438106
H	-3.221088	-1.791528	-1.646344
H	-4.034240	-2.389449	-0.196172
H	-2.103795	0.495386	-1.574713
H	-4.508120	-0.955112	1.664351
H	-4.639818	1.334354	2.574295
H	-3.513963	3.199963	1.428332
H	-0.574785	2.695804	1.317126
H	-2.180430	5.388222	-1.597485
H	0.652418	4.554131	2.356370
H	-0.929049	7.251914	-0.559839
H	0.486311	6.842218	1.429542

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	1.717016
Cl2	C13	1.720452
O3	C14	1.432087
O3	C12	1.333546
O4	C12	1.203142
O5	C21	1.364180
O5	C18	1.362333
C6	C10	1.509646
C6	C9	1.510993
C6	C8	1.513531
C6	C7	1.500559
C7	C11	1.467163
C7	H27	1.083844
C7	C8	1.517154
C8	H28	1.084207
C8	C12	1.482285
C9	H29	1.091119
C9	H31	1.090808
C9	H30	1.089369
C10	H32	1.090971
C10	H34	1.086525
C10	H33	1.091470
C11	H35	1.082839
C11	C13	1.327823
C14	C15	1.501623
C14	H37	1.089822
C14	H36	1.090219
C15	C17	1.389605
C15	C16	1.390787
C16	H38	1.082494
C16	C18	1.386515
C17	C19	1.386313
C17	H39	1.082919
C18	C20	1.390363
C19	C20	1.384597
C19	H40	1.081832
C20	H41	1.082261
C21	C23	1.387488
C21	C22	1.389776
C22	H42	1.082270
C22	C24	1.386159
C23	C25	1.386123
C23	H43	1.081864
C24	C26	1.387107
C24	H44	1.081863
C25	H45	1.081891
C25	C26	1.386789
C26	H46	1.081461

Total SCF energy

	Value	Units
Total Energy	-1958.42662143	Eh
Nuclear Repulsion	2476.38767565	Eh
Electronic Energy	-4434.81429708	Eh
One Electron Energy	-7606.11741424	Eh
Two Electron Energy	3171.30311717	Eh
Potential Energy	-3911.04584557	Eh
Kinetic Energy	1952.61922414	Eh
Virial Ratio	2.00297416
Dispersion correction	-0.021290351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.99892	22.37131	-0.62761
y	-9.32155	8.61465	-0.70690
z	-2.52936	3.28199	0.75263
μ [Debye]			3.07131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42662143	Eh
Final Single Point Energy	-1958.44791178
Nuclear Repulsion	2476.38767565	Eh
Dispersion correction	-0.021290351	Eh

Report data

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