Tetramethrin_1R_CONF81_octanol

Title:	Tetramethrin_1R_CONF81_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407044
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_CONF81_octanol
O	0.545841	1.702402	-1.382908
O	0.515031	1.594029	0.848510
O	-2.506681	2.419733	0.950389
O	-1.489933	-0.374556	-2.489765
N	-1.742086	1.287444	-0.915180
C	3.583203	1.117296	0.625142
C	2.945085	-0.233428	0.535763
C	2.458921	0.893426	-0.368403
C	3.367596	1.928764	1.879308
C	4.951401	1.333536	0.023671
C	3.602687	-1.395613	-0.093440
C	1.099534	1.427946	-0.193670
C	3.676394	-2.635676	0.400795
C	-0.778664	2.215061	-1.415247
C	4.354756	-3.727865	-0.370889
C	3.110744	-3.065342	1.720116
C	-3.252538	0.182469	0.425911
C	-2.954904	-0.641267	-0.579468
C	-4.212895	-0.113076	1.516521
C	-3.507163	-2.005938	-0.758146
C	-5.055579	-1.330961	1.133987
C	-4.202692	-2.447258	0.531966
C	-2.483289	1.440082	0.252788
C	-1.986889	0.040751	-1.474073
H	2.272188	-0.457367	1.356524
H	2.777061	0.819646	-1.402428
H	4.201706	1.758246	2.563283
H	2.455132	1.671129	2.411144
H	3.339973	2.998049	1.659495
H	5.086281	0.825974	-0.930686
H	5.726863	0.973851	0.703393
H	5.128277	2.397670	-0.144553
H	4.056369	-1.213964	-1.063696
H	-0.965518	2.426822	-2.465542
H	-0.862126	3.142690	-0.849027
H	4.701658	-3.390389	-1.347812
H	3.679235	-4.573275	-0.528306
H	5.216762	-4.120478	0.175367
H	2.719538	-2.246962	2.321630
H	3.874102	-3.573013	2.315225
H	2.302701	-3.788494	1.577523
H	-3.661740	-0.297212	2.444492
H	-4.846052	0.755850	1.711586
H	-4.209029	-2.006138	-1.598430
H	-2.712375	-2.704340	-1.031532
H	-5.588090	-1.698398	2.012405
H	-5.817772	-1.026875	0.410680
H	-4.820038	-3.324158	0.331944
H	-3.446766	-2.756763	1.259379

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	1.340220
O1	C14	1.420626
O2	C12	1.206386
O3	C23	1.202876
O4	C24	1.204606
N5	C24	1.387996
N5	C14	1.427838
N5	C23	1.391700
C6	C7	1.496542
C6	C9	1.509271
C6	C10	1.510130
C6	C8	1.516990
C7	C8	1.524359
C7	H25	1.084706
C7	C11	1.476147
C8	C12	1.471114
C8	H26	1.084373
C9	H27	1.092080
C9	H29	1.091994
C9	H28	1.087114
C10	H32	1.091772
C10	H30	1.089316
C10	H31	1.092125
C11	C13	1.336958
C11	H33	1.086380
C13	C16	1.498393
C13	C15	1.499516
C14	H35	1.089985
C14	H34	1.087601
C15	H36	1.090234
C15	H38	1.093433
C15	H37	1.093539
C16	H39	1.088397
C16	H40	1.092978
C16	H41	1.093716
C17	C19	1.482924
C17	C23	1.484354
C17	C18	1.333384
C18	C20	1.482984
C18	C24	1.484089
C19	H43	1.092690
C19	C21	1.529605
C19	H42	1.094901
C20	H44	1.094848
C20	H45	1.092791
C20	C22	1.530658
C21	H47	1.093883
C21	C22	1.528386
C21	H46	1.090961
C22	H49	1.093777
C22	H48	1.090907

Solvation input


CPCM Dielectric	-0.03278287Eh
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	-1094.87908135	Eh
Nuclear Repulsion	2112.12220040	Eh
Electronic Energy	-3207.00128175	Eh
One Electron Energy	-5686.92360204	Eh
Two Electron Energy	2479.92232030	Eh
Potential Energy	-2184.92258784	Eh
Kinetic Energy	1090.04350649	Eh
Virial Ratio	2.00443613
Dispersion correction	-0.022735165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.85238	-19.09558	-0.24319
y	-18.09698	16.78467	-1.31230
z	10.30196	-10.29217	0.00979
μ [Debye]			3.39250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87908135	Eh
Final Single Point Energy	-1094.90181652
CPCM Dielectric	-0.03278287	Eh
Nuclear Repulsion	2112.1222004	Eh
Dispersion correction	-0.022735165	Eh

Report data

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