Permethrin_cis_CONF178_octanol

Title:	Permethrin_cis_CONF178_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418078
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_CONF178_octanol
Cl	-4.820805	4.651938	-1.553062
Cl	-2.819632	6.189300	-0.164103
O	-0.023487	0.391047	-1.696653
O	-0.064552	2.004439	-0.152094
O	2.281887	-4.024214	0.104834
C	-3.011892	1.014679	0.259441
C	-3.104281	2.162910	-0.703259
C	-2.109863	1.034595	-0.957387
C	-4.135723	0.008045	0.209035
C	-2.470089	1.215142	1.652820
C	-2.685499	3.521272	-0.338368
C	-0.647544	1.222499	-0.865062
C	-3.354702	4.625076	-0.648852
C	1.413509	0.375550	-1.701567
C	1.941700	-0.480154	-0.586268
C	1.933697	-1.863886	-0.730158
C	2.414932	0.081878	0.594384
C	2.372378	-2.676408	0.304718
C	2.846115	-0.739762	1.625856
C	2.817909	-2.119824	1.497997
C	3.212011	-4.881739	0.623961
C	2.747921	-6.118960	1.050806
C	4.567985	-4.580089	0.674072
C	3.647477	-7.058928	1.532065
C	5.454021	-5.525828	1.170747
C	5.002270	-6.765409	1.602615
H	-3.950316	2.118691	-1.378856
H	-2.406017	0.360593	-1.752609
H	-4.958828	0.322068	0.853862
H	-4.532033	-0.113888	-0.799695
H	-3.795978	-0.970302	0.554579
H	-3.268310	1.576279	2.304100
H	-2.120375	0.264740	2.059965
H	-1.647874	1.921461	1.722679
H	-1.779488	3.653551	0.236566
H	1.677025	-0.045999	-2.670553
H	1.813121	1.389147	-1.655175
H	1.585258	-2.316835	-1.651655
H	2.445201	1.156877	0.711619
H	3.202950	-0.302161	2.549155
H	3.142985	-2.745340	2.319574
H	1.689737	-6.343539	0.998874
H	4.939396	-3.623315	0.329424
H	3.281907	-8.023471	1.860295
H	6.509170	-5.288100	1.214061
H	5.700688	-7.497219	1.986623

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	1.722723
Cl2	C13	1.722811
O3	C14	1.437088
O3	C12	1.331279
O4	C12	1.208153
O5	C21	1.367469
O5	C18	1.365549
C6	C10	1.508390
C6	C9	1.509586
C6	C8	1.514834
C6	C7	1.501253
C7	C11	1.467539
C7	H27	1.083587
C7	C8	1.525301
C8	H28	1.083681
C8	C12	1.477230
C9	H30	1.090626
C9	H31	1.091783
C9	H29	1.091748
C10	H32	1.091670
C10	H34	1.086188
C10	H33	1.091481
C11	H35	1.081158
C11	C13	1.327636
C14	H36	1.089072
C14	C15	1.501701
C14	H37	1.090514
C15	C17	1.390600
C15	C16	1.391216
C16	C18	1.386940
C16	H38	1.084310
C17	H39	1.081796
C17	C19	1.387424
C18	C20	1.390035
C19	C20	1.386259
C19	H40	1.082269
C20	H41	1.082559
C21	C22	1.388630
C21	C23	1.390025
C22	H42	1.082999
C22	C24	1.387210
C23	H43	1.082656
C23	C25	1.387865
C24	C26	1.388018
C24	H44	1.082460
C25	C26	1.388218
C25	H45	1.082465
C26	H46	1.082033

Solvation input


CPCM Dielectric	-0.02194770Eh
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	-1958.44733289	Eh
Nuclear Repulsion	2402.48169084	Eh
Electronic Energy	-4360.92902373	Eh
One Electron Energy	-7458.88078686	Eh
Two Electron Energy	3097.95176313	Eh
Potential Energy	-3911.01254775	Eh
Kinetic Energy	1952.56521486	Eh
Virial Ratio	2.00301251
Dispersion correction	-0.021473792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.42254	-16.93182	0.49072
y	-37.67813	36.05737	-1.62076
z	11.61591	-11.47537	0.14054
μ [Debye]			4.31914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.44733289	Eh
Final Single Point Energy	-1958.46880669
CPCM Dielectric	-0.0219477	Eh
Nuclear Repulsion	2402.48169084	Eh
Dispersion correction	-0.021473792	Eh

Report data

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