Tetramethrin_1R_CONF100_octanol

Title:	Tetramethrin_1R_CONF100_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404201
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_CONF100_octanol
O	0.317684	-1.153527	0.062420
O	1.437002	-0.910064	1.992291
O	-1.459651	0.959751	1.621941
O	-3.000487	-2.279172	-1.164649
N	-1.964022	-0.907842	0.374861
C	2.800362	1.391057	0.319836
C	3.731061	0.238840	0.481893
C	2.328416	-0.014190	-0.037068
C	2.270384	2.087757	1.549265
C	2.970938	2.321189	-0.856395
C	4.904548	0.028149	-0.404302
C	1.350914	-0.722078	0.803845
C	5.495153	-1.150013	-0.620780
C	-0.823880	-1.696527	0.710325
C	6.699195	-1.270557	-1.503596
C	5.018998	-2.433104	-0.014203
C	-3.418391	0.868508	0.195274
C	-3.868165	-0.084464	-0.622385
C	-4.070172	2.182585	0.414576
C	-5.088759	0.014103	-1.459242
C	-5.493700	2.145388	-0.145041
C	-5.554296	1.470501	-1.515091
C	-2.174879	0.382362	0.842945
C	-2.941117	-1.243072	-0.554837
H	3.870521	-0.080463	1.511934
H	2.229608	-0.201691	-1.100365
H	2.919830	2.929302	1.799454
H	2.227846	1.443314	2.424672
H	1.269292	2.487722	1.375440
H	2.027627	2.820902	-1.085077
H	3.295260	1.805634	-1.760389
H	3.706631	3.096756	-0.632065
H	5.320805	0.908238	-0.886388
H	-0.692954	-1.725777	1.790194
H	-0.980068	-2.709892	0.345685
H	7.004650	-0.309815	-1.918371
H	6.507983	-1.952055	-2.336896
H	7.548880	-1.686264	-0.955159
H	4.119396	-2.318755	0.589398
H	5.793844	-2.871375	0.621488
H	4.807942	-3.172564	-0.791918
H	-4.075442	2.432616	1.478244
H	-3.480031	2.964443	-0.074749
H	-4.895913	-0.373391	-2.462532
H	-5.868368	-0.627021	-1.034844
H	-6.139981	1.605734	0.553261
H	-5.886518	3.161062	-0.211188
H	-4.923806	2.022098	-2.218389
H	-6.571085	1.513473	-1.908053

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	1.342916
O1	C14	1.420492
O2	C12	1.206298
O3	C23	1.204892
O4	C24	1.203702
N5	C23	1.388593
N5	C14	1.426353
N5	C24	1.389760
C6	C8	1.524740
C6	C7	1.489989
C6	C9	1.509226
C6	C10	1.509225
C7	C8	1.516825
C7	C11	1.485532
C7	H25	1.087377
C8	C12	1.470969
C8	H26	1.084214
C9	H28	1.087867
C9	H27	1.092050
C9	H29	1.091958
C10	H31	1.090040
C10	H30	1.091716
C10	H32	1.092278
C11	H33	1.086385
C11	C13	1.335568
C13	C16	1.496991
C13	C15	1.497869
C14	H35	1.088240
C14	H34	1.088170
C15	H36	1.090122
C15	H38	1.093417
C15	H37	1.093339
C16	H39	1.089355
C16	H40	1.093879
C16	H41	1.093703
C17	C19	1.483142
C17	C23	1.483960
C17	C18	1.333799
C18	C24	1.485380
C18	C20	1.483204
C19	H43	1.094992
C19	H42	1.092672
C19	C21	1.530028
C20	H44	1.092672
C20	H45	1.094963
C20	C22	1.530013
C21	C22	1.528457
C21	H47	1.090997
C21	H46	1.093861
C22	H48	1.093803
C22	H49	1.090929

Solvation input


CPCM Dielectric	-0.03013400Eh
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	-1094.87839702	Eh
Nuclear Repulsion	2079.90892880	Eh
Electronic Energy	-3174.78732582	Eh
One Electron Energy	-5622.22426210	Eh
Two Electron Energy	2447.43693628	Eh
Potential Energy	-2184.91211438	Eh
Kinetic Energy	1090.03371736	Eh
Virial Ratio	2.00444452
Dispersion correction	-0.023155456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.03128	-19.17268	-1.14140
y	10.51238	-9.49368	1.01871
z	-7.09527	5.83692	-1.25835
μ [Debye]			5.03507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87839702	Eh
Final Single Point Energy	-1094.90155248
CPCM Dielectric	-0.030134	Eh
Nuclear Repulsion	2079.9089288	Eh
Dispersion correction	-0.023155456	Eh

Report data

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