Permethrin_trans_CONF45_water

Title:	Permethrin_trans_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410912
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_CONF45_water
Cl	1.516915	0.146631	1.310707
Cl	4.134368	0.669603	0.251074
O	-1.447500	-2.078464	1.095312
O	-1.643503	-2.662821	-1.051651
O	-1.654606	2.579377	-0.964254
C	1.354086	-3.467726	-0.935848
C	1.323531	-1.981265	-1.110429
C	0.515359	-2.621772	-0.001436
C	2.573327	-4.081730	-0.289584
C	0.743121	-4.349791	-1.996320
C	2.507567	-1.135703	-0.857116
C	-0.951666	-2.485029	-0.076273
C	2.673513	-0.235463	0.101647
C	-2.830691	-1.735384	1.143723
C	-3.163330	-0.502232	0.346785
C	-2.211219	0.482882	0.106852
C	-4.460179	-0.338889	-0.127597
C	-2.562069	1.615555	-0.616485
C	-4.800623	0.804499	-0.835403
C	-3.857642	1.788662	-1.084879
C	-0.591413	2.883854	-0.147694
C	-0.749344	3.097473	1.215634
C	0.643500	3.054005	-0.755602
C	0.348719	3.487444	1.969122
C	1.730283	3.453710	0.009105
C	1.588687	3.669320	1.372058
H	0.736215	-1.646534	-1.962573
H	0.915275	-2.530991	1.000070
H	3.353917	-4.254505	-1.032270
H	2.992268	-3.452146	0.495641
H	2.322028	-5.044999	0.156880
H	0.329617	-5.258004	-1.556062
H	-0.041515	-3.861140	-2.565792
H	1.517653	-4.652817	-2.701811
H	3.324407	-1.249166	-1.561896
H	-3.450582	-2.575638	0.824509
H	-3.031739	-1.564194	2.201759
H	-1.195567	0.364913	0.462279
H	-5.201067	-1.108668	0.048477
H	-5.810011	0.929559	-1.204266
H	-4.117455	2.676013	-1.647656
H	-1.715810	2.973920	1.687755
H	0.749922	2.886146	-1.819689
H	0.227045	3.656867	3.031161
H	2.692376	3.589859	-0.466019
H	2.438690	3.976355	1.966463

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	1.716258
Cl2	C13	1.724984
O3	C14	1.425926
O3	C12	1.335574
O4	C12	1.208971
O5	C18	1.368717
O5	C21	1.374720
C6	C8	1.514010
C6	C9	1.510366
C6	C7	1.496990
C6	C10	1.508615
C7	H27	1.087720
C7	C8	1.514350
C7	C11	1.476849
C8	H28	1.082215
C8	C12	1.475284
C9	H31	1.091040
C9	H30	1.090168
C9	H29	1.091217
C10	H34	1.090615
C10	H33	1.085694
C10	H32	1.090717
C11	H35	1.084812
C11	C13	1.325593
C14	H37	1.090489
C14	C15	1.505464
C14	H36	1.091874
C15	C17	1.390517
C15	C16	1.390875
C16	H38	1.082494
C16	C18	1.388978
C17	H39	1.082810
C17	C19	1.387165
C18	C20	1.388477
C19	H40	1.081926
C19	C20	1.385651
C20	H41	1.082411
C21	C22	1.388970
C21	C23	1.386908
C22	C24	1.387647
C22	H42	1.082691
C23	C25	1.387674
C23	H43	1.082489
C24	C26	1.388195
C24	H44	1.082329
C25	H45	1.081620
C25	C26	1.387147
C26	H46	1.081708

Solvation input


CPCM Dielectric	-0.02946532Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1958.43027116	Eh
Nuclear Repulsion	2712.62657815	Eh
Electronic Energy	-4671.05684932	Eh
One Electron Energy	-8079.86037244	Eh
Two Electron Energy	3408.80352312	Eh
Potential Energy	-3911.00414852	Eh
Kinetic Energy	1952.57387735	Eh
Virial Ratio	2.00299932
Dispersion correction	-0.028374483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.40398	10.91779	0.51381
y	-16.06521	15.28345	-0.78176
z	-6.67582	7.38683	0.71101
μ [Debye]			2.98668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43027116	Eh
Final Single Point Energy	-1958.45864565
CPCM Dielectric	-0.02946532	Eh
Nuclear Repulsion	2712.62657815	Eh
Dispersion correction	-0.028374483	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License