Permethrin_trans_CONF46_gas

Title:	Permethrin_trans_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461222
Program:	Orca 5.0.3 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF46_gas
Cl	1.510723	0.169516	1.292699
Cl	4.169435	0.649618	0.311098
O	-1.426842	-2.051890	1.077296
O	-1.622453	-2.650083	-1.067839
O	-1.699423	2.616978	-0.952218
C	1.359492	-3.444193	-0.971868
C	1.347805	-1.951522	-1.113731
C	0.535462	-2.607892	-0.020026
C	2.578837	-4.086789	-0.351465
C	0.729486	-4.293804	-2.048733
C	2.545217	-1.131457	-0.834430
C	-0.938049	-2.467352	-0.099396
C	2.701362	-0.234041	0.130207
C	-2.808358	-1.726955	1.118284
C	-3.161057	-0.489884	0.334151
C	-2.224410	0.510664	0.107244
C	-4.457526	-0.341821	-0.140829
C	-2.586311	1.642298	-0.612442
C	-4.813270	0.801187	-0.839162
C	-3.884489	1.798247	-1.080224
C	-0.619676	2.899371	-0.166333
C	-0.743839	3.127125	1.198539
C	0.611174	3.030011	-0.791889
C	0.375876	3.490265	1.930758
C	1.721638	3.400530	-0.048974
C	1.610413	3.629301	1.313528
H	0.756246	-1.587223	-1.950976
H	0.933363	-2.530952	0.984088
H	3.343623	-4.273245	-1.107792
H	3.027598	-3.470369	0.427543
H	2.316720	-5.047398	0.094354
H	-0.095623	-3.801868	-2.554532
H	1.483457	-4.549394	-2.795484
H	0.352619	-5.228612	-1.630562
H	3.382891	-1.260212	-1.511360
H	-3.414564	-2.569253	0.775611
H	-3.020336	-1.574157	2.177892
H	-1.208165	0.401698	0.463107
H	-5.186911	-1.126279	0.018808
H	-5.823276	0.913079	-1.210647
H	-4.149203	2.685728	-1.639385
H	-1.707563	3.032870	1.682804
H	0.689883	2.849401	-1.855829
H	0.277405	3.670781	2.993161
H	2.681124	3.497807	-0.538775
H	2.480123	3.909491	1.891728

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	1.712270
Cl2	C13	1.723024
O3	C14	1.419806
O3	C12	1.340198
O4	C12	1.199867
O5	C18	1.360889
O5	C21	1.364996
C6	C8	1.511432
C6	C9	1.511500
C6	C7	1.499443
C6	C10	1.509432
C7	H27	1.087950
C7	C8	1.512254
C7	C11	1.477942
C8	H28	1.082816
C8	C12	1.482324
C9	H31	1.090976
C9	H30	1.090052
C9	H29	1.091647
C10	H33	1.091529
C10	H32	1.085651
C10	H34	1.091220
C11	H35	1.084670
C11	C13	1.326748
C14	H37	1.091353
C14	C15	1.506521
C14	H36	1.092875
C15	C17	1.388654
C15	C16	1.389205
C16	H38	1.082250
C16	C18	1.389070
C17	H39	1.082987
C17	C19	1.385890
C18	C20	1.388671
C19	H40	1.081958
C19	C20	1.383790
C20	H41	1.081830
C21	C22	1.389303
C21	C23	1.386859
C22	C24	1.386282
C22	H42	1.082664
C23	C25	1.386484
C23	H43	1.082027
C24	C26	1.387222
C24	H44	1.082120
C25	H45	1.081657
C25	C26	1.386044
C26	H46	1.081303

Total SCF energy

	Value	Units
Total Energy	-1958.42023847	Eh
Nuclear Repulsion	2714.53373609	Eh
Electronic Energy	-4672.95397456	Eh
One Electron Energy	-8082.70613585	Eh
Two Electron Energy	3409.75216129	Eh
Potential Energy	-3911.05264215	Eh
Kinetic Energy	1952.63240368	Eh
Virial Ratio	2.00296412
Dispersion correction	-0.028357767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.43567	10.73556	0.29989
y	-16.11951	15.63136	-0.48815
z	-7.14962	7.52247	0.37285
μ [Debye]			1.73745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42023847	Eh
Final Single Point Energy	-1958.44859624
Nuclear Repulsion	2714.53373609	Eh
Dispersion correction	-0.028357767	Eh

Report data

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