Tetramethrin_RR_CONF3_water

Title:	Tetramethrin_RR_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408000
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_CONF3_water
O	-0.664051	1.744243	1.406489
O	-0.531584	1.952894	-0.816752
O	2.507233	2.387037	-0.738512
O	1.080077	-0.547891	2.428112
N	1.606154	1.214600	1.039573
C	-3.572573	1.223141	-0.822234
C	-2.800170	-0.044160	-0.904887
C	-2.471101	0.968079	0.191906
C	-3.404946	2.256659	-1.908831
C	-4.968298	1.195097	-0.246477
C	-3.360202	-1.368399	-0.538757
C	-1.153577	1.610878	0.162276
C	-2.635174	-2.401897	-0.101265
C	0.680482	2.173570	1.560158
C	-3.273047	-3.717279	0.224263
C	-1.154115	-2.337068	0.118235
C	2.964904	0.038935	-0.403549
C	2.542970	-0.827069	0.518675
C	3.888100	-0.281459	-1.518182
C	2.897368	-2.265730	0.563903
C	4.536469	-1.643293	-1.266256
C	3.524429	-2.674575	-0.770404
C	2.362954	1.363697	-0.119301
C	1.659800	-0.107479	1.466044
H	-2.056041	-0.060527	-1.697488
H	-2.816728	0.706409	1.184709
H	-3.492336	3.268363	-1.509069
H	-2.455570	2.179354	-2.432727
H	-4.195104	2.128499	-2.651244
H	-5.694496	0.917587	-1.012841
H	-5.069310	0.491490	0.579772
H	-5.243794	2.182626	0.127235
H	-4.431831	-1.500328	-0.656525
H	0.815740	2.287600	2.632481
H	0.861991	3.135268	1.081805
H	-3.077129	-4.000432	1.261662
H	-4.352623	-3.697202	0.077946
H	-2.861788	-4.517562	-0.395788
H	-0.920466	-2.459942	1.178523
H	-0.651324	-3.154858	-0.402626
H	-0.707250	-1.402791	-0.216539
H	3.330016	-0.284099	-2.459468
H	4.645692	0.498981	-1.619137
H	3.590954	-2.444219	1.391186
H	2.009935	-2.866376	0.778041
H	5.012285	-1.995026	-2.182204
H	5.330998	-1.530947	-0.523421
H	4.003238	-3.648465	-0.665107
H	2.733293	-2.791879	-1.516142

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	C14	1.419755
O1	C12	1.343684
O2	C12	1.209275
O3	C23	1.204767
O4	C24	1.206489
N5	C23	1.392108
N5	C24	1.390197
N5	C14	1.430909
C6	C10	1.510076
C6	C8	1.518808
C6	C9	1.508957
C6	C7	1.486435
C7	H25	1.087296
C7	C11	1.483676
C7	C8	1.528355
C8	H26	1.083322
C8	C12	1.466267
C9	H27	1.091326
C9	H28	1.087087
C9	H29	1.091765
C10	H31	1.089933
C10	H32	1.091225
C10	H30	1.091645
C11	C13	1.336107
C11	H33	1.086123
C13	C16	1.498639
C13	C15	1.497692
C14	H35	1.089326
C14	H34	1.086818
C15	H36	1.093049
C15	H37	1.089631
C15	H38	1.092726
C16	H39	1.092658
C16	H41	1.088410
C16	H40	1.092188
C17	C23	1.482611
C17	C19	1.482346
C17	C18	1.333600
C18	C20	1.482359
C18	C24	1.481657
C19	H42	1.094296
C19	H43	1.092348
C19	C21	1.529196
C20	H44	1.094220
C20	H45	1.092780
C20	C22	1.529946
C21	H47	1.093482
C21	H46	1.090448
C21	C22	1.527625
C22	H49	1.093518
C22	H48	1.090324

Solvation input


CPCM Dielectric	-0.03949646Eh
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	-1094.86829112	Eh
Nuclear Repulsion	2185.86826062	Eh
Electronic Energy	-3280.73655173	Eh
One Electron Energy	-5834.28745584	Eh
Two Electron Energy	2553.55090411	Eh
Potential Energy	-2184.92298670	Eh
Kinetic Energy	1090.05469558	Eh
Virial Ratio	2.00441592
Dispersion correction	-0.026306603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.68263	14.92948	0.24686
y	-17.65933	15.91851	-1.74082
z	-8.70784	8.76041	0.05257
μ [Debye]			4.47109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86829112	Eh
Final Single Point Energy	-1094.89459772
CPCM Dielectric	-0.03949646	Eh
Nuclear Repulsion	2185.86826062	Eh
Dispersion correction	-0.026306603	Eh

Report data

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