Tetramethrin_1R_CONF98_octanol

Title:	Tetramethrin_1R_CONF98_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408281
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_CONF98_octanol
O	0.305699	-1.218055	-0.014663
O	1.420810	-1.044004	1.925862
O	-1.471374	0.739707	1.772289
O	-2.985216	-2.196688	-1.343813
N	-1.971280	-0.996735	0.346591
C	2.729635	1.367840	0.359999
C	3.686288	0.230436	0.467369
C	2.287315	-0.029466	-0.058796
C	2.192981	1.997388	1.621988
C	2.873402	2.353088	-0.774010
C	4.860819	0.083891	-0.429811
C	1.328790	-0.799706	0.748341
C	5.500950	-1.064196	-0.666703
C	-0.828546	-1.811494	0.600957
C	6.704194	-1.119961	-1.557151
C	5.082334	-2.376089	-0.079430
C	-3.390592	0.816437	0.293648
C	-3.840601	-0.054500	-0.610421
C	-4.007556	2.131022	0.594246
C	-5.052881	0.130047	-1.443991
C	-5.015488	2.482804	-0.501311
C	-5.884437	1.286786	-0.886296
C	-2.174923	0.248421	0.926649
C	-2.929042	-1.226200	-0.634124
H	3.835541	-0.130862	1.481801
H	2.189616	-0.168664	-1.129526
H	2.833421	2.833107	1.911809
H	2.159189	1.310996	2.465134
H	1.187207	2.393903	1.468759
H	3.596824	3.131232	-0.521068
H	1.919077	2.844522	-0.972558
H	3.198617	1.884301	-1.702741
H	5.234630	0.987513	-0.902967
H	-0.685228	-1.932787	1.672746
H	-0.989810	-2.789697	0.152501
H	6.542653	-1.804961	-2.393600
H	7.576292	-1.496284	-1.015702
H	6.959863	-0.142888	-1.967127
H	4.194630	-2.306504	0.546423
H	5.885057	-2.803793	0.525872
H	4.875982	-3.102493	-0.869034
H	-4.495482	2.087526	1.573187
H	-3.236875	2.900947	0.677132
H	-4.754304	0.328354	-2.478369
H	-5.637884	-0.792240	-1.472842
H	-5.644446	3.309054	-0.166946
H	-4.476910	2.837435	-1.384520
H	-6.629793	1.587985	-1.623517
H	-6.436099	0.941804	-0.007428

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	1.343096
O1	C14	1.420447
O2	C12	1.206111
O3	C23	1.204761
O4	C24	1.203603
N5	C23	1.388651
N5	C14	1.426315
N5	C24	1.389879
C6	C8	1.524303
C6	C7	1.490101
C6	C9	1.508955
C6	C10	1.509092
C7	C8	1.517077
C7	C11	1.485238
C7	H25	1.087145
C8	C12	1.470887
C8	H26	1.084151
C9	H28	1.087737
C9	H27	1.092056
C9	H29	1.091918
C10	H32	1.089985
C10	H31	1.091634
C10	H30	1.092166
C11	H33	1.086344
C11	C13	1.335661
C13	C16	1.497061
C13	C15	1.497933
C14	H35	1.088118
C14	H34	1.088110
C15	H38	1.090009
C15	H37	1.093316
C15	H36	1.093146
C16	H39	1.088371
C16	H40	1.092559
C16	H41	1.092574
C17	C19	1.482949
C17	C23	1.483639
C17	C18	1.333559
C18	C24	1.484716
C18	C20	1.482740
C19	H42	1.094664
C19	H43	1.092522
C19	C21	1.529681
C20	H44	1.094720
C20	H45	1.092554
C20	C22	1.529887
C21	H46	1.090907
C21	H47	1.093566
C21	C22	1.527660
C22	H49	1.093505
C22	H48	1.090766

Solvation input


CPCM Dielectric	-0.03050931Eh
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	-1094.87852803	Eh
Nuclear Repulsion	2083.91745766	Eh
Electronic Energy	-3178.79598570	Eh
One Electron Energy	-5630.22769453	Eh
Two Electron Energy	2451.43170884	Eh
Potential Energy	-2184.93026062	Eh
Kinetic Energy	1090.05173258	Eh
Virial Ratio	2.00442804
Dispersion correction	-0.023215667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.13500	-19.25022	-1.11522
y	11.51179	-10.38537	1.12643
z	-6.54987	5.34663	-1.20324
μ [Debye]			5.05832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87852803	Eh
Final Single Point Energy	-1094.9017437
CPCM Dielectric	-0.03050931	Eh
Nuclear Repulsion	2083.91745766	Eh
Dispersion correction	-0.023215667	Eh

Report data

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