Tetramethrin_1R_CONF218_water

Title:	Tetramethrin_1R_CONF218_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408234
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_CONF218_water
O	0.594286	0.869862	-0.702154
O	1.916309	2.341652	-1.726640
O	-2.203888	-0.687429	-2.147601
O	-1.682748	2.157907	1.354647
N	-1.699407	0.964424	-0.617215
C	3.056837	0.601331	1.195228
C	2.836976	-0.618034	0.366818
C	2.918376	0.731399	-0.317304
C	1.956096	1.072831	2.113484
C	4.437277	0.890727	1.732862
C	3.909692	-1.622232	0.137215
C	1.785292	1.395482	-0.979270
C	4.095001	-2.295732	-1.000851
C	-0.553217	1.534772	-1.230432
C	5.189665	-3.308121	-1.141435
C	3.249622	-2.099634	-2.221382
C	-3.447431	-0.437419	-0.086039
C	-3.284247	0.385608	0.951112
C	-4.498110	-1.478305	-0.192616
C	-4.103846	0.376740	2.186239
C	-5.557661	-1.240576	0.885023
C	-4.930945	-0.909087	2.238390
C	-2.413107	-0.126787	-1.101649
C	-2.150727	1.293498	0.656419
H	1.832998	-1.029308	0.433181
H	3.850702	0.945276	-0.827923
H	2.118155	0.662372	3.111927
H	0.964651	0.758205	1.796172
H	1.955595	2.160553	2.203874
H	5.226946	0.590467	1.044442
H	4.600667	0.366983	2.676858
H	4.554562	1.958646	1.924794
H	4.569569	-1.831059	0.974973
H	-0.613942	1.395233	-2.308911
H	-0.518525	2.600976	-1.011283
H	4.780634	-4.299897	-1.350219
H	5.803880	-3.378274	-0.243993
H	5.843505	-3.061703	-1.981834
H	2.392932	-1.449302	-2.053872
H	2.875088	-3.058787	-2.586898
H	3.842232	-1.672204	-3.034767
H	-4.944817	-1.464502	-1.189328
H	-4.042103	-2.466769	-0.079076
H	-3.463418	0.466146	3.066583
H	-4.753533	1.257411	2.194004
H	-6.205646	-0.416114	0.575117
H	-6.192885	-2.122521	0.972193
H	-4.288756	-1.736821	2.551596
H	-5.708108	-0.811350	2.996943

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	1.331001
O1	C14	1.427566
O2	C12	1.212833
O3	C23	1.205034
O4	C24	1.205707
N5	C24	1.390728
N5	C14	1.419536
N5	C23	1.390966
C6	C7	1.490454
C6	C10	1.509442
C6	C8	1.524415
C6	C9	1.509019
C7	C8	1.515130
C7	H25	1.086978
C7	C11	1.487229
C8	C12	1.470743
C8	H26	1.084300
C9	H27	1.091617
C9	H29	1.091471
C9	H28	1.087492
C10	H32	1.091350
C10	H31	1.091848
C10	H30	1.089796
C11	C13	1.335341
C11	H33	1.086685
C13	C15	1.497660
C13	C16	1.497603
C14	H35	1.089046
C14	H34	1.089163
C15	H37	1.089763
C15	H38	1.092931
C15	H36	1.092940
C16	H41	1.093379
C16	H39	1.088535
C16	H40	1.092635
C17	C23	1.482492
C17	C19	1.482811
C17	C18	1.334048
C18	C20	1.482349
C18	C24	1.481883
C19	H42	1.092324
C19	H43	1.094484
C19	C21	1.529859
C20	H45	1.094411
C20	H44	1.092313
C20	C22	1.529759
C21	H46	1.093464
C21	C22	1.527829
C21	H47	1.090383
C22	H48	1.093457
C22	H49	1.090384

Solvation input


CPCM Dielectric	-0.03737241Eh
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	-1094.86779973	Eh
Nuclear Repulsion	2104.34164436	Eh
Electronic Energy	-3199.20944409	Eh
One Electron Energy	-5670.40924243	Eh
Two Electron Energy	2471.19979834	Eh
Potential Energy	-2184.91419209	Eh
Kinetic Energy	1090.04639236	Eh
Virial Ratio	2.00442312
Dispersion correction	-0.023906465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.64406	-15.13961	-1.49555
y	-14.76169	13.08543	-1.67626
z	9.18779	-7.72811	1.45968
μ [Debye]			6.80955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86779973	Eh
Final Single Point Energy	-1094.89170619
CPCM Dielectric	-0.03737241	Eh
Nuclear Repulsion	2104.34164436	Eh
Dispersion correction	-0.023906465	Eh

Report data

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