Tetramethrin_1R_CONF106_octanol

Title:	Tetramethrin_1R_CONF106_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408342
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_CONF106_octanol
O	0.423858	0.954281	0.626592
O	1.800533	2.061630	-0.751729
O	-2.858500	1.339461	2.266261
O	-1.362747	0.556894	-1.948307
N	-1.828025	1.216717	0.206026
C	2.788722	-0.905313	-1.237206
C	3.802083	-0.124250	-0.468379
C	2.370482	-0.133522	0.010434
C	2.374588	-0.426147	-2.606163
C	2.760179	-2.408022	-1.098835
C	4.868855	-0.798311	0.317162
C	1.542088	1.078486	-0.101828
C	5.235199	-0.503106	1.566909
C	-0.614127	1.913588	0.471631
C	6.341258	-1.252230	2.246270
C	4.600774	0.574343	2.391785
C	-3.829218	0.102217	0.425787
C	-3.390362	-0.134490	-0.811453
C	-5.109973	-0.393370	0.986120
C	-4.093011	-0.958078	-1.824728
C	-6.000373	-0.897227	-0.151375
C	-5.221490	-1.746335	-1.154815
C	-2.830505	0.946209	1.129170
C	-2.088000	0.554750	-0.986464
H	4.100297	0.806113	-0.947846
H	2.146952	-0.753633	0.871550
H	2.993362	-0.910248	-3.364703
H	2.487250	0.648044	-2.736302
H	1.334832	-0.684634	-2.818071
H	3.024277	-2.742007	-0.095118
H	3.457947	-2.873323	-1.798660
H	1.764088	-2.794367	-1.324050
H	5.409496	-1.587077	-0.200282
H	-0.396094	2.607182	-0.338060
H	-0.723838	2.474348	1.398294
H	5.992230	-1.708631	3.176499
H	7.159585	-0.581319	2.520619
H	6.750888	-2.042770	1.617332
H	4.097940	0.150231	3.265489
H	3.873915	1.169813	1.842910
H	5.362297	1.256355	2.778907
H	-4.906527	-1.193881	1.704954
H	-5.608496	0.397788	1.551432
H	-4.486649	-0.305069	-2.610434
H	-3.388829	-1.630890	-2.320475
H	-6.829095	-1.474358	0.261573
H	-6.442622	-0.039920	-0.667208
H	-5.896321	-2.135869	-1.918439
H	-4.798948	-2.614162	-0.640278

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	1.340321
O1	C14	1.421863
O2	C12	1.206539
O3	C23	1.203498
O4	C24	1.204632
N5	C14	1.424684
N5	C24	1.388459
N5	C23	1.389365
C6	C10	1.509336
C6	C8	1.525514
C6	C7	1.492667
C6	C9	1.508360
C7	C8	1.509579
C7	H25	1.088299
C7	C11	1.486417
C8	C12	1.472346
C8	H26	1.084446
C9	H28	1.087895
C9	H27	1.092070
C9	H29	1.092160
C10	H30	1.090294
C10	H32	1.091871
C10	H31	1.092310
C11	H33	1.087287
C11	C13	1.335373
C13	C16	1.497936
C13	C15	1.498694
C14	H35	1.088666
C14	H34	1.088214
C15	H37	1.093183
C15	H36	1.093366
C15	H38	1.090098
C16	H41	1.093124
C16	H40	1.088197
C16	H39	1.093651
C17	C23	1.484755
C17	C18	1.333937
C17	C19	1.483210
C18	C20	1.482815
C18	C24	1.483856
C19	H42	1.094957
C19	C21	1.529895
C19	H43	1.092719
C20	H45	1.092846
C20	C22	1.530881
C20	H44	1.094854
C21	H47	1.093912
C21	H46	1.091048
C21	C22	1.527919
C22	H48	1.090988
C22	H49	1.093807

Solvation input


CPCM Dielectric	-0.02945506Eh
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	-1094.87807840	Eh
Nuclear Repulsion	2085.54506647	Eh
Electronic Energy	-3180.42314488	Eh
One Electron Energy	-5633.36186423	Eh
Two Electron Energy	2452.93871935	Eh
Potential Energy	-2184.92106786	Eh
Kinetic Energy	1090.04298946	Eh
Virial Ratio	2.00443569
Dispersion correction	-0.023442487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.33577	-16.76547	-1.42970
y	-16.36373	14.72315	-1.64058
z	-0.34099	0.55893	0.21794
μ [Debye]			5.55897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8780784	Eh
Final Single Point Energy	-1094.90152089
CPCM Dielectric	-0.02945506	Eh
Nuclear Repulsion	2085.54506647	Eh
Dispersion correction	-0.023442487	Eh

Report data

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