Tetramethrin_1R_CONF33_water

Title:	Tetramethrin_1R_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444194
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_CONF33_water
O	0.550210	1.563668	-1.513582
O	0.415455	-0.661927	-1.335456
O	-1.503069	2.791130	0.351324
O	-2.456892	-0.737255	-2.354069
N	-1.772651	1.203471	-1.298299
C	2.169046	0.309577	1.214021
C	2.850537	-0.702002	0.342360
C	2.219727	0.517204	-0.291159
C	0.865904	-0.076780	1.873203
C	2.981001	1.278066	2.038390
C	4.316626	-0.889523	0.301824
C	0.993602	0.370636	-1.093494
C	4.955068	-1.883267	-0.324841
C	-0.713131	1.622118	-2.163715
C	6.449810	-1.987883	-0.281880
C	4.279554	-2.962835	-1.114975
C	-2.920560	0.855550	0.672002
C	-3.191206	-0.182062	-0.120624
C	-3.460933	1.051555	2.038264
C	-4.075329	-1.317728	0.233170
C	-4.626682	0.088900	2.270451
C	-4.329073	-1.313748	1.741715
C	-1.993426	1.762163	-0.043551
C	-2.457290	-0.006452	-1.396473
H	2.271099	-1.608422	0.202286
H	2.880861	1.312933	-0.617762
H	1.062655	-0.506070	2.857257
H	0.300030	-0.815250	1.306842
H	0.229893	0.798970	2.020131
H	3.866847	1.639792	1.517708
H	3.305816	0.813256	2.971251
H	2.377458	2.149938	2.297118
H	4.919698	-0.152845	0.824060
H	-0.734336	1.013750	-3.067220
H	-0.834957	2.665046	-2.442692
H	6.763160	-2.941386	0.151874
H	6.903519	-1.187392	0.302426
H	6.873434	-1.954140	-1.289065
H	4.689065	-3.002967	-2.127486
H	3.202164	-2.836065	-1.203398
H	4.466807	-3.944012	-0.670303
H	-2.660768	0.877543	2.765157
H	-3.775982	2.087915	2.178995
H	-5.016045	-1.226881	-0.319113
H	-3.627913	-2.261872	-0.085325
H	-4.854396	0.044281	3.335937
H	-5.519071	0.480059	1.774281
H	-5.159243	-1.982215	1.972105
H	-3.450382	-1.714970	2.254135

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	1.340297
O1	C14	1.422013
O2	C12	1.207885
O3	C23	1.206296
O4	C24	1.204601
N5	C23	1.391140
N5	C14	1.430662
N5	C24	1.393658
C6	C10	1.508916
C6	C9	1.510620
C6	C8	1.520278
C6	C7	1.499171
C7	C11	1.478589
C7	H25	1.084881
C7	C8	1.511863
C8	H26	1.084874
C8	C12	1.472619
C9	H27	1.091496
C9	H28	1.089181
C9	H29	1.092262
C10	H30	1.089348
C10	H31	1.091688
C10	H32	1.091497
C11	C13	1.337103
C11	H33	1.085873
C13	C15	1.499014
C13	C16	1.498699
C14	H35	1.086448
C14	H34	1.089441
C15	H37	1.089978
C15	H36	1.093389
C15	H38	1.093169
C16	H39	1.092927
C16	H40	1.088420
C16	H41	1.093392
C17	C19	1.482259
C17	C23	1.481061
C17	C18	1.333471
C18	C24	1.482317
C18	C20	1.482087
C19	H43	1.092293
C19	H42	1.094951
C19	C21	1.529571
C20	H44	1.094631
C20	H45	1.092258
C20	C22	1.529742
C21	H47	1.093411
C21	C22	1.528252
C21	H46	1.090461
C22	H49	1.093458
C22	H48	1.090463

Solvation input


CPCM Dielectric	-0.03930495Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1094.86784219	Eh
Nuclear Repulsion	2154.99079141	Eh
Electronic Energy	-3249.85863360	Eh
One Electron Energy	-5772.54959866	Eh
Two Electron Energy	2522.69096506	Eh
Potential Energy	-2184.91229421	Eh
Kinetic Energy	1090.04445202	Eh
Virial Ratio	2.00442495
Dispersion correction	-0.025345349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.44624	-17.82023	-0.37399
y	-12.16418	12.23718	0.07299
z	16.35004	-14.86736	1.48268
μ [Debye]			3.89115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86784219	Eh
Final Single Point Energy	-1094.89318754
CPCM Dielectric	-0.03930495	Eh
Nuclear Repulsion	2154.99079141	Eh
Dispersion correction	-0.025345349	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License