Tetramethrin_1R_CONF10_octanol

Title:	Tetramethrin_1R_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404202
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_1R_CONF10_octanol
O	0.521860	1.769189	-1.395396
O	0.365537	-0.459598	-1.513635
O	-1.487884	2.606453	0.732554
O	-2.571507	-0.282011	-2.607268
N	-1.798705	1.367977	-1.185776
C	2.295860	0.151618	1.016492
C	2.925915	-0.719385	-0.036586
C	2.253733	0.560435	-0.447199
C	1.040702	-0.328524	1.701498
C	3.185655	0.974751	1.912860
C	4.396661	-0.846333	-0.177484
C	0.971798	0.527455	-1.177388
C	5.115398	-1.919195	0.165190
C	-0.760123	1.936392	-1.985804
C	6.598204	-1.960317	-0.046461
C	4.526757	-3.156718	0.770557
C	-2.985202	0.704781	0.674218
C	-3.295854	-0.145750	-0.304651
C	-3.526786	0.655444	2.053619
C	-4.232093	-1.288722	-0.175401
C	-4.735786	-0.281073	2.094827
C	-4.491259	-1.566818	1.306566
C	-2.013221	1.693716	0.147252
C	-2.543664	0.240746	-1.524358
H	2.358390	-1.616919	-0.263674
H	2.893209	1.400325	-0.700875
H	0.420960	0.513369	2.019812
H	1.301419	-0.896084	2.597484
H	0.430177	-0.978564	1.076021
H	3.529351	0.378276	2.761141
H	2.642514	1.833903	2.311883
H	4.068818	1.352293	1.397867
H	4.920656	0.006369	-0.600396
H	-0.806147	1.494874	-2.981451
H	-0.886100	3.013083	-2.072057
H	7.127693	-2.087457	0.901839
H	6.973244	-1.053901	-0.522066
H	6.882931	-2.810345	-0.672816
H	4.596046	-4.000826	0.078861
H	3.482028	-3.044503	1.054912
H	5.082457	-3.447425	1.665527
H	-2.741836	0.306226	2.732889
H	-3.795145	1.657591	2.396175
H	-5.166261	-1.051103	-0.694772
H	-3.827248	-2.172166	-0.674630
H	-4.979137	-0.517930	3.131787
H	-5.605617	0.236847	1.680298
H	-5.346277	-2.236783	1.408521
H	-3.630068	-2.092937	1.728708

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.338609
O1	C14	1.421274
O2	C12	1.206187
O3	C23	1.204843
O4	C24	1.202807
N5	C24	1.392929
N5	C23	1.388916
N5	C14	1.428913
C6	C7	1.504855
C6	C10	1.507567
C6	C9	1.508374
C6	C8	1.520295
C7	C8	1.502788
C7	H25	1.085919
C7	C11	1.482923
C8	H26	1.085678
C8	C12	1.475676
C9	H29	1.089272
C9	H28	1.092194
C9	H27	1.092789
C10	H32	1.089831
C10	H30	1.092470
C10	H31	1.091954
C11	C13	1.336054
C11	H33	1.086520
C13	C16	1.498142
C13	C15	1.498399
C14	H35	1.087462
C14	H34	1.090124
C15	H37	1.090158
C15	H38	1.093589
C15	H36	1.093525
C16	H41	1.092833
C16	H40	1.088535
C16	H39	1.093509
C17	C19	1.482732
C17	C23	1.483386
C17	C18	1.333451
C18	C24	1.484202
C18	C20	1.483116
C19	H42	1.095220
C19	H43	1.092547
C19	C21	1.529851
C20	C22	1.529945
C20	H44	1.094933
C20	H45	1.092521
C21	C22	1.527838
C21	H46	1.091149
C21	H47	1.093929
C22	H49	1.093917
C22	H48	1.091010

Solvation input


CPCM Dielectric	-0.03213997Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1094.87798321	Eh
Nuclear Repulsion	2141.34202187	Eh
Electronic Energy	-3236.22000508	Eh
One Electron Energy	-5745.18737247	Eh
Two Electron Energy	2508.96736739	Eh
Potential Energy	-2184.91932339	Eh
Kinetic Energy	1090.04134019	Eh
Virial Ratio	2.00443712
Dispersion correction	-0.025176996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.57243	-18.90906	-0.33663
y	-15.06577	14.85562	-0.21015
z	18.57177	-17.07171	1.50006
μ [Debye]			3.94403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87798321	Eh
Final Single Point Energy	-1094.9031602
CPCM Dielectric	-0.03213997	Eh
Nuclear Repulsion	2141.34202187	Eh
Dispersion correction	-0.025176996	Eh

Report data

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