Permethrin_trans_CONF74_water

Title:	Permethrin_trans_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417703
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_CONF74_water
Cl	2.871341	-0.170976	-2.333653
Cl	4.543634	0.713091	-0.156064
O	-1.530471	-2.007988	-0.297287
O	-1.728536	-2.389052	1.898235
O	-2.406140	2.876740	0.799224
C	1.287323	-3.265802	0.170971
C	1.327838	-1.795327	-0.148031
C	0.438349	-2.296136	0.967499
C	2.444172	-3.893187	0.910494
C	0.662844	-4.192074	-0.843591
C	2.488210	-0.966543	0.210102
C	-1.037541	-2.243153	0.916212
C	3.198856	-0.244168	-0.645393
C	-2.939636	-1.889563	-0.463433
C	-3.419637	-0.467995	-0.330225
C	-2.623948	0.544925	0.188126
C	-4.715133	-0.179111	-0.752675
C	-3.123782	1.841015	0.263879
C	-5.203961	1.113400	-0.659460
C	-4.410571	2.135570	-0.159311
C	-1.032731	2.875390	0.756051
C	-0.332969	2.586295	-0.409551
C	-0.362818	3.241669	1.914053
C	1.052288	2.657531	-0.401623
C	1.023001	3.322443	1.903190
C	1.735951	3.024716	0.750684
H	0.825564	-1.520489	-1.068126
H	0.800587	-2.118918	1.974367
H	2.839355	-3.255224	1.700203
H	2.133193	-4.831927	1.371470
H	3.259305	-4.117504	0.220349
H	1.439105	-4.588470	-1.500202
H	0.185733	-5.040982	-0.350563
H	-0.077749	-3.706126	-1.474675
H	2.794020	-0.940724	1.249493
H	-3.144741	-2.251027	-1.470682
H	-3.472420	-2.542808	0.229865
H	-1.614691	0.346364	0.523321
H	-5.337625	-0.966030	-1.160968
H	-6.208950	1.335001	-0.993547
H	-4.783841	3.149653	-0.097035
H	-0.857687	2.310566	-1.315705
H	-0.922415	3.469246	2.812555
H	1.597867	2.432808	-1.308712
H	1.544999	3.613712	2.805263
H	2.815682	3.082893	0.747821

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	1.721292
Cl2	C13	1.721690
O3	C12	1.330738
O3	C14	1.423859
O4	C12	1.209599
O5	C21	1.374088
O5	C18	1.369062
C6	C7	1.505224
C6	C10	1.509069
C6	C8	1.515079
C6	C9	1.509571
C7	C11	1.470240
C7	H27	1.083693
C7	C8	1.512087
C8	H28	1.084622
C8	C12	1.477731
C9	H31	1.091357
C9	H30	1.091073
C9	H29	1.089407
C10	H33	1.091493
C10	H32	1.091260
C10	H34	1.087608
C11	C13	1.326166
C11	H35	1.083753
C14	C15	1.506320
C14	H36	1.089621
C14	H37	1.091444
C15	C16	1.388458
C15	C17	1.392921
C16	C18	1.391194
C16	H38	1.081842
C17	H39	1.083255
C17	C19	1.385001
C18	C20	1.386246
C19	C20	1.387245
C19	H40	1.082000
C20	H41	1.082392
C21	C23	1.387052
C21	C22	1.389918
C22	H42	1.082807
C22	C24	1.387110
C23	H43	1.082703
C23	C25	1.388214
C24	H44	1.082112
C24	C26	1.389256
C25	C26	1.387519
C25	H45	1.082153
C26	H46	1.081301

Solvation input


CPCM Dielectric	-0.03149213Eh
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	-1958.43405383	Eh
Nuclear Repulsion	2636.55560710	Eh
Electronic Energy	-4594.98966092	Eh
One Electron Energy	-7926.55867456	Eh
Two Electron Energy	3331.56901364	Eh
Potential Energy	-3910.97644038	Eh
Kinetic Energy	1952.54238655	Eh
Virial Ratio	2.00301743
Dispersion correction	-0.026365599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.97605	16.26944	0.29339
y	-15.95684	14.78293	-1.17391
z	5.97940	-6.83094	-0.85155
μ [Debye]			3.76089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43405383	Eh
Final Single Point Energy	-1958.46041943
CPCM Dielectric	-0.03149213	Eh
Nuclear Repulsion	2636.5556071	Eh
Dispersion correction	-0.026365599	Eh

Report data

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