Permethrin_cis_CONF33_octanol

Title:	Permethrin_cis_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418072
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_CONF33_octanol
Cl	-2.588375	-0.679812	0.937532
Cl	-1.504626	-1.179084	-1.691093
O	1.322324	3.152905	0.974361
O	0.678589	3.330361	-1.155009
O	0.713928	-1.768165	0.784117
C	-2.206936	3.762099	-0.116129
C	-1.963260	2.339569	0.307009
C	-0.939055	3.441612	0.622797
C	-3.235892	4.511803	0.699112
C	-2.236200	4.153965	-1.573470
C	-1.648739	1.283572	-0.661079
C	0.404930	3.327598	0.019613
C	-1.879798	-0.011532	-0.481756
C	2.604089	2.674201	0.558314
C	2.506206	1.275477	0.012219
C	1.706195	0.335735	0.653328
C	3.206470	0.911955	-1.130863
C	1.586557	-0.946892	0.137501
C	3.094934	-0.379326	-1.627685
C	2.278428	-1.315270	-1.011233
C	0.875874	-3.123765	0.803338
C	2.109085	-3.723416	1.031606
C	-0.269356	-3.896793	0.666870
C	2.185580	-5.106502	1.114083
C	-0.179210	-5.277607	0.763992
C	1.046788	-5.890017	0.981701
H	-2.511678	2.011037	1.181667
H	-0.919606	3.718115	1.670983
H	-3.225949	4.213277	1.748348
H	-3.053611	5.587348	0.657654
H	-4.239595	4.328311	0.311227
H	-3.241106	3.990653	-1.967487
H	-2.012303	5.216774	-1.680087
H	-1.542242	3.611706	-2.207479
H	-1.197171	1.557221	-1.605876
H	3.061708	3.348780	-0.167921
H	3.212172	2.700147	1.462804
H	1.151877	0.592149	1.548841
H	3.825984	1.638415	-1.642064
H	3.631304	-0.657964	-2.525639
H	2.180164	-2.306990	-1.433350
H	3.003416	-3.125133	1.153427
H	-1.225981	-3.420605	0.496828
H	3.146365	-5.571843	1.293222
H	-1.076415	-5.874830	0.663225
H	1.114048	-6.967549	1.053607

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	1.721354
Cl2	C13	1.722332
O3	C14	1.430096
O3	C12	1.335542
O4	C12	1.206082
O5	C18	1.361647
O5	C21	1.365374
C6	C10	1.509390
C6	C8	1.502080
C6	C9	1.511762
C6	C7	1.504000
C7	C11	1.466713
C7	H27	1.083385
C7	C8	1.537276
C8	C12	1.477540
C8	H28	1.084217
C9	H31	1.091579
C9	H30	1.091669
C9	H29	1.090923
C10	H32	1.091676
C10	H33	1.091357
C10	H34	1.085168
C11	H35	1.082330
C11	C13	1.327720
C14	H37	1.090202
C14	H36	1.091737
C14	C15	1.504736
C15	C17	1.388940
C15	C16	1.390738
C16	H38	1.083956
C16	C18	1.387632
C17	C19	1.388049
C17	H39	1.082990
C18	C20	1.390675
C19	H40	1.082429
C19	C20	1.386610
C20	H41	1.082288
C21	C22	1.390143
C21	C23	1.388433
C22	C24	1.387653
C22	H42	1.082872
C23	H43	1.082035
C23	C25	1.387158
C24	C26	1.388621
C24	H44	1.082470
C25	H45	1.082500
C25	C26	1.387629
C26	H46	1.082021

Solvation input


CPCM Dielectric	-0.02337341Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1958.44416026	Eh
Nuclear Repulsion	2693.64408442	Eh
Electronic Energy	-4652.08824468	Eh
One Electron Energy	-8042.16146858	Eh
Two Electron Energy	3390.07322390	Eh
Potential Energy	-3911.01507851	Eh
Kinetic Energy	1952.57091825	Eh
Virial Ratio	2.00300795
Dispersion correction	-0.027905838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.31894	-5.04726	0.27169
y	16.07141	-15.53677	0.53464
z	0.85842	-0.21646	0.64197
μ [Debye]			2.23299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.44416026	Eh
Final Single Point Energy	-1958.4720661
CPCM Dielectric	-0.02337341	Eh
Nuclear Repulsion	2693.64408442	Eh
Dispersion correction	-0.027905838	Eh

Report data

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