Tetramethrin_1R_CONF32_octanol

Title:	Tetramethrin_1R_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407055
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_CONF32_octanol
O	0.578578	1.441085	-1.483059
O	0.464295	-0.765732	-1.144420
O	-1.506565	2.685265	0.360436
O	-2.448676	-0.902746	-2.268902
N	-1.736342	1.037170	-1.232893
C	2.292311	0.349079	1.279752
C	2.958458	-0.687048	0.429695
C	2.286364	0.494114	-0.234145
C	1.017495	-0.017602	2.002338
C	3.124607	1.361305	2.028426
C	4.427708	-0.861094	0.360671
C	1.039321	0.283700	-0.991727
C	5.058535	-1.753024	-0.409023
C	-0.691672	1.440978	-2.119982
C	6.550902	-1.887942	-0.375044
C	4.359781	-2.686092	-1.351482
C	-3.016547	0.816656	0.669347
C	-3.288290	-0.235855	-0.103027
C	-3.631928	1.085320	1.992365
C	-4.245683	-1.317774	0.232182
C	-4.860945	0.192121	2.172573
C	-4.595047	-1.243945	1.719943
C	-2.010697	1.660159	-0.022440
C	-2.472011	-0.140520	-1.339017
H	2.388843	-1.606633	0.338799
H	2.920296	1.285984	-0.619267
H	0.378655	0.858765	2.133624
H	1.250731	-0.403593	2.996875
H	0.437022	-0.782973	1.488519
H	3.999560	1.690000	1.468036
H	3.471472	0.950669	2.979111
H	2.530460	2.249644	2.251226
H	5.031893	-0.222354	0.997931
H	-0.705199	0.789309	-2.993957
H	-0.839669	2.467970	-2.445661
H	6.987341	-1.683710	-1.356456
H	6.846895	-2.907488	-0.112874
H	7.009926	-1.210738	0.345339
H	3.301141	-2.464082	-1.479495
H	4.445221	-3.722391	-1.010101
H	4.825035	-2.650664	-2.340159
H	-2.893079	0.891410	2.777417
H	-3.897620	2.141455	2.083897
H	-5.145090	-1.206222	-0.382910
H	-3.824936	-2.293218	-0.024598
H	-5.171789	0.203878	3.217713
H	-5.692367	0.604213	1.593757
H	-5.466128	-1.868529	1.922510
H	-3.768565	-1.659919	2.303693

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	1.339116
O1	C14	1.420988
O2	C12	1.206349
O3	C23	1.204818
O4	C24	1.202589
N5	C23	1.388734
N5	C14	1.428749
N5	C24	1.392632
C6	C10	1.509248
C6	C9	1.510543
C6	C8	1.520840
C6	C7	1.496632
C7	C11	1.481132
C7	H25	1.085523
C7	C8	1.512461
C8	H26	1.085010
C8	C12	1.474219
C9	H28	1.092013
C9	H29	1.089381
C9	H27	1.092416
C10	H30	1.089780
C10	H31	1.092126
C10	H32	1.091694
C11	C13	1.336380
C11	H33	1.085877
C13	C15	1.498838
C13	C16	1.499034
C14	H35	1.087512
C14	H34	1.090270
C15	H38	1.090073
C15	H37	1.093535
C15	H36	1.093325
C16	H41	1.093251
C16	H39	1.089217
C16	H40	1.094421
C17	C19	1.483661
C17	C23	1.483847
C17	C18	1.333486
C18	C24	1.484275
C18	C20	1.483076
C19	H43	1.092882
C19	H42	1.095356
C19	C21	1.529955
C20	H44	1.095315
C20	H45	1.092911
C20	C22	1.530013
C21	H47	1.093668
C21	C22	1.529007
C21	H46	1.090449
C22	H49	1.094016
C22	H48	1.090835

Solvation input


CPCM Dielectric	-0.03159179Eh
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	-1094.87750582	Eh
Nuclear Repulsion	2143.73355500	Eh
Electronic Energy	-3238.61106083	Eh
One Electron Energy	-5750.04131942	Eh
Two Electron Energy	2511.43025859	Eh
Potential Energy	-2184.91132151	Eh
Kinetic Energy	1090.03381568	Eh
Virial Ratio	2.00444361
Dispersion correction	-0.024926624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.27611	-17.74793	-0.47181
y	-10.23913	10.40311	0.16398
z	15.21892	-13.99977	1.21915
μ [Debye]			3.34885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87750582	Eh
Final Single Point Energy	-1094.90243245
CPCM Dielectric	-0.03159179	Eh
Nuclear Repulsion	2143.733555	Eh
Dispersion correction	-0.024926624	Eh

Report data

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