Permethrin_trans_CONF60_water

Title:	Permethrin_trans_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410899
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_CONF60_water
Cl	4.881596	-1.392619	0.027903
Cl	5.237927	-4.246326	-0.204512
O	-1.523541	-1.964374	0.900181
O	-0.077380	-0.261271	0.792585
O	-3.484807	3.445697	0.153823
C	0.839190	-1.948080	-1.723715
C	1.859119	-2.000771	-0.620213
C	0.412444	-2.323946	-0.317816
C	0.780250	-3.050194	-2.752261
C	0.495786	-0.595141	-2.297290
C	2.852131	-3.078508	-0.539743
C	-0.385943	-1.395130	0.506494
C	4.141592	-2.918392	-0.271538
C	-2.470533	-1.148595	1.607226
C	-3.135519	-0.172080	0.679553
C	-2.983203	1.193429	0.877482
C	-3.891354	-0.637241	-0.393743
C	-3.568164	2.087806	-0.010441
C	-4.480682	0.265052	-1.264831
C	-4.314877	1.631034	-1.085666
C	-2.323383	4.035216	0.582820
C	-2.462919	5.193908	1.335017
C	-1.062345	3.558982	0.243108
C	-1.331765	5.880307	1.751410
C	0.060002	4.250952	0.677609
C	-0.065519	5.410131	1.431117
H	2.192347	-1.029617	-0.272601
H	0.166506	-3.371391	-0.185492
H	1.539842	-2.896328	-3.520575
H	0.928730	-4.041373	-2.326445
H	-0.193613	-3.049599	-3.244212
H	1.127958	-0.399247	-3.164997
H	-0.542398	-0.569352	-2.633850
H	0.646540	0.222510	-1.596234
H	2.513503	-4.093381	-0.711535
H	-3.191284	-1.858752	2.009486
H	-1.992490	-0.641153	2.446089
H	-2.403553	1.550500	1.720073
H	-4.022078	-1.701071	-0.547889
H	-5.070052	-0.093443	-2.098261
H	-4.766347	2.337209	-1.770727
H	-3.451396	5.556772	1.586163
H	-0.943169	2.662624	-0.352027
H	-1.445447	6.783918	2.335706
H	1.041474	3.877690	0.416200
H	0.815189	5.943108	1.763144

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	1.721991
Cl2	C13	1.723326
O3	C12	1.331600
O3	C14	1.436037
O4	C12	1.209419
O5	C18	1.370328
O5	C21	1.371305
C6	C10	1.509092
C6	C7	1.503578
C6	C9	1.508654
C6	C8	1.516555
C7	C11	1.467673
C7	C8	1.512863
C7	H27	1.083981
C8	C12	1.476350
C8	H28	1.084037
C9	H30	1.088945
C9	H31	1.091066
C9	H29	1.091312
C10	H32	1.091298
C10	H34	1.087547
C10	H33	1.091679
C11	C13	1.326756
C11	H35	1.083581
C14	C15	1.502120
C14	H37	1.090740
C14	H36	1.088861
C15	C16	1.388161
C15	C17	1.392704
C16	H38	1.083261
C16	C18	1.389423
C17	H39	1.082859
C17	C19	1.385725
C18	C20	1.386481
C19	H40	1.081888
C19	C20	1.387623
C20	H41	1.082505
C21	C23	1.390115
C21	C22	1.388466
C22	H42	1.082512
C22	C24	1.387096
C23	H43	1.082518
C23	C25	1.388264
C24	H44	1.082053
C24	C26	1.388176
C25	H45	1.082103
C25	C26	1.388246
C26	H46	1.081644

Solvation input


CPCM Dielectric	-0.03001085Eh
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	-1958.43589380	Eh
Nuclear Repulsion	2490.90803826	Eh
Electronic Energy	-4449.34393206	Eh
One Electron Energy	-7635.95438921	Eh
Two Electron Energy	3186.61045715	Eh
Potential Energy	-3910.99436746	Eh
Kinetic Energy	1952.55847366	Eh
Virial Ratio	2.00301011
Dispersion correction	-0.023058449	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.96469	28.83906	-1.12563
y	12.62627	-13.82663	-1.20036
z	-9.00945	8.40604	-0.60341
μ [Debye]			4.45505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4358938	Eh
Final Single Point Energy	-1958.45895225
CPCM Dielectric	-0.03001085	Eh
Nuclear Repulsion	2490.90803826	Eh
Dispersion correction	-0.023058449	Eh

Report data

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