Tetramethrin_1R_CONF12_octanol

Title:	Tetramethrin_1R_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408338
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_CONF12_octanol
O	0.593384	1.859002	-1.187122
O	0.308491	-0.317152	-1.614164
O	-2.705317	0.090949	-2.278189
O	-1.215023	2.671068	1.156850
N	-1.719608	1.577030	-0.807498
C	2.390049	-0.135204	0.870292
C	2.894017	-0.925171	-0.309514
C	2.305545	0.443134	-0.531014
C	1.133710	-0.602136	1.564686
C	3.376313	0.516841	1.807093
C	4.331264	-1.160705	-0.550883
C	0.985345	0.579344	-1.176514
C	4.883798	-2.355379	-0.783308
C	-0.718088	2.157967	-1.644533
C	6.358620	-2.497051	-1.003150
C	4.092783	-3.635712	-0.818446
C	-3.288755	0.135296	0.067892
C	-2.867341	0.903247	1.073143
C	-4.301961	-0.941638	0.183686
C	-3.352555	0.823020	2.472440
C	-4.519352	-1.277417	1.660607
C	-4.627578	-0.021292	2.524329
C	-2.573075	0.537888	-1.169398
C	-1.842338	1.839985	0.551060
H	2.240935	-1.743512	-0.595566
H	2.991675	1.260608	-0.729211
H	1.389317	-1.293168	2.370577
H	0.443636	-1.122831	0.901746
H	0.599778	0.239092	2.013242
H	3.735677	-0.201988	2.546672
H	2.903405	1.338526	2.348839
H	4.246002	0.923039	1.292006
H	4.979765	-0.289495	-0.532743
H	-0.877749	1.819913	-2.668359
H	-0.780679	3.243257	-1.618877
H	6.880648	-1.542194	-0.936901
H	6.569781	-2.929771	-1.984952
H	6.801960	-3.174836	-0.268113
H	3.179048	-3.548755	-1.407472
H	3.797052	-3.952761	0.184194
H	4.677178	-4.448778	-1.248985
H	-5.236429	-0.612749	-0.282587
H	-3.982882	-1.825045	-0.374637
H	-2.569658	0.384329	3.099887
H	-3.530668	1.824127	2.872347
H	-5.419737	-1.883887	1.768752
H	-3.685420	-1.890024	2.015286
H	-4.841763	-0.295588	3.558280
H	-5.472329	0.582412	2.180306

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	1.338384
O1	C14	1.420762
O2	C12	1.205560
O3	C23	1.202772
O4	C24	1.204660
N5	C24	1.389204
N5	C23	1.392549
N5	C14	1.428691
C6	C7	1.506643
C6	C8	1.518313
C6	C9	1.509502
C6	C10	1.508468
C7	C8	1.505862
C7	H25	1.085368
C7	C11	1.476284
C8	C12	1.475856
C8	H26	1.085505
C9	H29	1.092680
C9	H27	1.091934
C9	H28	1.089410
C10	H32	1.089344
C10	H31	1.091924
C10	H30	1.092170
C11	C13	1.336623
C11	H33	1.086227
C13	C15	1.497832
C13	C16	1.505388
C14	H34	1.089950
C14	H35	1.087396
C15	H36	1.090254
C15	H37	1.093513
C15	H38	1.093719
C16	H39	1.090608
C16	H41	1.089935
C16	H40	1.092366
C17	C19	1.483166
C17	C23	1.484980
C17	C18	1.333367
C18	C24	1.483469
C18	C20	1.483206
C19	H42	1.094901
C19	H43	1.092677
C19	C21	1.530131
C20	H44	1.095019
C20	H45	1.092641
C20	C22	1.530111
C21	C22	1.528260
C21	H47	1.093859
C21	H46	1.090960
C22	H48	1.090948
C22	H49	1.093807

Solvation input


CPCM Dielectric	-0.03280857Eh
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	-1094.87775109	Eh
Nuclear Repulsion	2137.11133735	Eh
Electronic Energy	-3231.98908843	Eh
One Electron Energy	-5736.70505384	Eh
Two Electron Energy	2504.71596541	Eh
Potential Energy	-2184.91720079	Eh
Kinetic Energy	1090.03944970	Eh
Virial Ratio	2.00443865
Dispersion correction	-0.024803663	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.60955	-17.98709	-0.37754
y	-18.18336	17.90989	-0.27347
z	13.68189	-12.18149	1.50040
μ [Debye]			3.99356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87775109	Eh
Final Single Point Energy	-1094.90255475
CPCM Dielectric	-0.03280857	Eh
Nuclear Repulsion	2137.11133735	Eh
Dispersion correction	-0.024803663	Eh

Report data

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