Tetramethrin_1R_CONF59_octanol

Title:	Tetramethrin_1R_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404156
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_CONF59_octanol
O	0.247520	0.473713	-1.392121
O	1.249578	-1.499715	-1.757918
O	-1.635610	-1.547083	0.112537
O	-3.006655	2.152106	-2.137522
N	-2.052351	0.231403	-1.287415
C	2.588777	-0.751512	0.987713
C	3.568132	-0.583203	-0.133015
C	2.215497	0.073723	-0.239151
C	1.969816	-2.106734	1.222663
C	2.804945	0.029819	2.259398
C	4.780276	0.264944	0.002622
C	1.221491	-0.429658	-1.202861
C	5.985414	-0.186227	0.360002
C	-0.908736	0.105228	-2.131357
C	7.164301	0.732311	0.462327
C	6.265088	-1.619795	0.689963
C	-3.507623	-0.049695	0.475730
C	-3.911264	1.032125	-0.192083
C	-4.163095	-0.600207	1.686956
C	-5.103284	1.847742	0.144658
C	-5.160770	0.421197	2.238039
C	-5.983302	1.075230	1.129408
C	-2.300736	-0.591422	-0.197248
C	-2.980632	1.264024	-1.325355
H	3.684501	-1.466095	-0.755737
H	2.179709	1.144699	-0.069115
H	1.923055	-2.722288	0.327060
H	0.957890	-2.016009	1.623205
H	2.562915	-2.652857	1.959490
H	3.199097	1.029456	2.078015
H	3.513172	-0.490090	2.908696
H	1.868960	0.136472	2.811359
H	4.666384	1.325507	-0.204224
H	-0.831270	-0.910592	-2.513251
H	-1.016623	0.791464	-2.968961
H	6.904708	1.764453	0.226196
H	7.964241	0.422930	-0.216033
H	7.590761	0.713418	1.468897
H	7.039290	-2.027079	0.033990
H	5.388832	-2.261240	0.609695
H	6.649148	-1.710669	1.709504
H	-4.666682	-1.538008	1.431257
H	-3.413710	-0.858611	2.439035
H	-4.781585	2.801129	0.576225
H	-5.659135	2.101232	-0.761103
H	-5.820627	-0.066207	2.957245
H	-4.617139	1.194337	2.788520
H	-6.725587	1.748126	1.561221
H	-6.538708	0.304709	0.587011

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	1.341834
O1	C14	1.420978
O2	C12	1.205777
O3	C23	1.204843
O4	C24	1.203737
N5	C23	1.388236
N5	C14	1.426889
N5	C24	1.389047
C6	C9	1.508291
C6	C7	1.497830
C6	C10	1.508108
C6	C8	1.524974
C7	H25	1.086657
C7	C8	1.507461
C7	C11	1.485612
C8	C12	1.473152
C8	H26	1.084980
C9	H29	1.092214
C9	H27	1.087749
C9	H28	1.092089
C10	H30	1.089738
C10	H32	1.091835
C10	H31	1.092465
C11	C13	1.335527
C11	H33	1.086531
C13	C15	1.497984
C13	C16	1.497401
C14	H34	1.087996
C14	H35	1.088182
C15	H36	1.090167
C15	H38	1.093347
C15	H37	1.093523
C16	H41	1.093263
C16	H39	1.093421
C16	H40	1.088907
C17	C23	1.484232
C17	C19	1.483164
C17	C18	1.333880
C18	C20	1.483084
C18	C24	1.484641
C19	C21	1.530462
C19	H43	1.092691
C19	H42	1.094739
C20	H44	1.094846
C20	C22	1.530013
C20	H45	1.092534
C21	C22	1.527541
C21	H47	1.093759
C21	H46	1.090977
C22	H48	1.090981
C22	H49	1.093788

Solvation input


CPCM Dielectric	-0.03054164Eh
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	-1094.87865233	Eh
Nuclear Repulsion	2070.89043321	Eh
Electronic Energy	-3165.76908555	Eh
One Electron Energy	-5604.15889552	Eh
Two Electron Energy	2438.38980997	Eh
Potential Energy	-2184.92225857	Eh
Kinetic Energy	1090.04360623	Eh
Virial Ratio	2.00443564
Dispersion correction	-0.023351350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.76466	-21.74873	-0.98407
y	-2.50502	3.23396	0.72893
z	19.61423	-17.89510	1.71913
μ [Debye]			5.36504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87865233	Eh
Final Single Point Energy	-1094.90200368
CPCM Dielectric	-0.03054164	Eh
Nuclear Repulsion	2070.89043321	Eh
Dispersion correction	-0.023351350	Eh

Report data

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