Tetramethrin_RR_CONF71_water

Title:	Tetramethrin_RR_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406733
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_RR_CONF71_water
O	-0.329851	1.333986	-0.056605
O	-1.434368	0.862686	1.840352
O	2.868860	2.701757	-1.220552
O	1.575149	-0.563559	1.658193
N	1.951314	1.316115	0.381407
C	-2.498007	-1.503196	0.060557
C	-3.560018	-0.460832	0.233306
C	-2.180086	-0.045520	-0.241217
C	-1.933523	-2.169988	1.290995
C	-2.536587	-2.423993	-1.135005
C	-4.701087	-0.321846	-0.691180
C	-1.311439	0.742198	0.644963
C	-5.968545	-0.052790	-0.360170
C	0.721522	1.993639	0.636172
C	-7.023887	0.066080	-1.418535
C	-6.469507	0.145795	1.037720
C	3.919986	0.614252	-0.586409
C	3.539757	-0.347161	0.256630
C	5.162243	0.597030	-1.396186
C	4.279622	-1.607702	0.503554
C	6.091237	-0.502856	-0.878899
C	5.334206	-1.797642	-0.588240
C	2.898130	1.689394	-0.566784
C	2.256940	0.056157	0.878966
H	-3.759897	-0.209442	1.269149
H	-2.078701	0.185186	-1.295769
H	-2.031164	-1.568489	2.191635
H	-2.464115	-3.107034	1.469752
H	-0.877511	-2.412718	1.156304
H	-1.549549	-2.854426	-1.312836
H	-3.228826	-3.249156	-0.956700
H	-2.844134	-1.922505	-2.051316
H	-4.475014	-0.444064	-1.746403
H	0.532391	2.034275	1.706098
H	0.795601	3.008858	0.254108
H	-7.483495	1.057712	-1.402332
H	-6.625888	-0.104659	-2.418609
H	-7.832227	-0.650106	-1.249600
H	-7.005492	1.094269	1.120872
H	-7.187603	-0.635666	1.299560
H	-5.687666	0.140031	1.794223
H	4.906099	0.426961	-2.446609
H	5.652734	1.572314	-1.358976
H	4.747452	-1.563885	1.492061
H	3.589355	-2.453818	0.533505
H	6.881557	-0.685165	-1.607711
H	6.580623	-0.157971	0.036085
H	6.031534	-2.581042	-0.289716
H	4.844934	-2.143407	-1.502920

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	1.343847
O1	C14	1.421431
O2	C12	1.207718
O3	C23	1.205466
O4	C24	1.206682
N5	C24	1.388692
N5	C23	1.390994
N5	C14	1.427001
C6	C7	1.498076
C6	C9	1.509050
C6	C10	1.509544
C6	C8	1.522157
C7	C11	1.475137
C7	C8	1.517191
C7	H25	1.084490
C8	C12	1.469817
C8	H26	1.084244
C9	H28	1.091576
C9	H27	1.087422
C9	H29	1.091889
C10	H32	1.088899
C10	H30	1.091394
C10	H31	1.091733
C11	C13	1.337314
C11	H33	1.086067
C13	C15	1.499338
C13	C16	1.498164
C14	H35	1.087258
C14	H34	1.087273
C15	H37	1.089818
C15	H36	1.093086
C15	H38	1.093103
C16	H41	1.087936
C16	H39	1.092610
C16	H40	1.093116
C17	C23	1.483410
C17	C19	1.482983
C17	C18	1.334018
C18	C24	1.481751
C18	C20	1.482341
C19	H42	1.094496
C19	H43	1.092312
C19	C21	1.529825
C20	H45	1.092373
C20	H44	1.094500
C20	C22	1.529784
C21	H47	1.093453
C21	H46	1.090417
C21	C22	1.527760
C22	H49	1.093426
C22	H48	1.090458

Solvation input


CPCM Dielectric	-0.03888858Eh
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	-1094.87008682	Eh
Nuclear Repulsion	2068.92625046	Eh
Electronic Energy	-3163.79633728	Eh
One Electron Energy	-5600.33087834	Eh
Two Electron Energy	2436.53454107	Eh
Potential Energy	-2184.91415521	Eh
Kinetic Energy	1090.04406839	Eh
Virial Ratio	2.00442736
Dispersion correction	-0.022568503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.36621	20.60489	1.23868
y	-16.54337	15.40485	-1.13851
z	-5.49620	4.27970	-1.21651
μ [Debye]			5.27717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87008682	Eh
Final Single Point Energy	-1094.89265532
CPCM Dielectric	-0.03888858	Eh
Nuclear Repulsion	2068.92625046	Eh
Dispersion correction	-0.022568503	Eh

Report data

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