Tetramethrin_1R_CONF90_water

Title:	Tetramethrin_1R_CONF90_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404065
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_CONF90_water
O	0.516509	1.866374	-1.104044
O	0.664252	1.513546	1.100178
O	-1.646590	0.112553	-2.502894
O	-2.344488	2.132504	1.510422
N	-1.755425	1.416377	-0.606770
C	3.706220	1.060481	0.524433
C	3.029600	-0.271556	0.461853
C	2.474195	0.896748	-0.346959
C	3.644763	1.835374	1.818330
C	5.000715	1.279395	-0.221848
C	3.574976	-1.428117	-0.272481
C	1.156403	1.444988	-0.001424
C	3.539325	-2.707872	0.113862
C	-0.789631	2.406208	-0.967900
C	4.097735	-3.786518	-0.765505
C	2.956750	-3.201174	1.402491
C	-3.021376	-0.509821	-0.606488
C	-3.215130	0.081381	0.572970
C	-3.661104	-1.775476	-1.041562
C	-4.090685	-0.434212	1.652853
C	-4.816124	-2.113556	-0.097020
C	-4.438632	-1.895571	1.367367
C	-2.076011	0.317573	-1.394555
C	-2.411347	1.327248	0.616429
H	2.443369	-0.504907	1.344038
H	2.676172	0.862701	-1.411386
H	4.548108	1.636248	2.397690
H	2.795442	1.569351	2.442665
H	3.606339	2.910269	1.632221
H	5.841316	0.886444	0.353340
H	5.173829	2.346440	-0.372179
H	5.014983	0.804891	-1.201732
H	4.028622	-1.207287	-1.234376
H	-1.023163	2.819573	-1.945550
H	-0.820653	3.210047	-0.233280
H	4.501299	-3.392155	-1.697653
H	3.326971	-4.520289	-1.015614
H	4.893176	-4.337440	-0.257454
H	2.117460	-3.874230	1.212177
H	2.604735	-2.411580	2.062046
H	3.696889	-3.784780	1.954216
H	-4.011632	-1.691044	-2.072568
H	-2.913156	-2.574589	-1.040637
H	-3.600805	-0.330228	2.623554
H	-4.997166	0.177098	1.704344
H	-5.678105	-1.487981	-0.344825
H	-5.124598	-3.147600	-0.254607
H	-3.579581	-2.524480	1.617177
H	-5.256618	-2.209714	2.016513

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	1.342684
O1	C14	1.419844
O2	C12	1.208487
O3	C23	1.206172
O4	C24	1.205044
N5	C24	1.390825
N5	C23	1.389515
N5	C14	1.429314
C6	C7	1.495344
C6	C9	1.509439
C6	C10	1.510158
C6	C8	1.517899
C7	C8	1.525643
C7	H25	1.084606
C7	C11	1.474556
C8	C12	1.468515
C8	H26	1.083955
C9	H27	1.091486
C9	H29	1.091564
C9	H28	1.087156
C10	H30	1.091724
C10	H31	1.091400
C10	H32	1.088821
C11	C13	1.337275
C11	H33	1.086187
C13	C16	1.497767
C13	C15	1.499528
C14	H34	1.086834
C14	H35	1.089397
C15	H36	1.089627
C15	H38	1.092867
C15	H37	1.093184
C16	H40	1.087376
C16	H41	1.092155
C16	H39	1.092534
C17	C18	1.333485
C17	C19	1.483383
C17	C23	1.483019
C18	C24	1.483287
C18	C20	1.482761
C19	C21	1.529879
C19	H43	1.094536
C19	H42	1.092233
C20	H44	1.092271
C20	C22	1.529098
C20	H45	1.094559
C21	C22	1.527890
C21	H47	1.090521
C21	H46	1.093509
C22	H49	1.090494
C22	H48	1.093572

Solvation input


CPCM Dielectric	-0.04093875Eh
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	-1094.86979960	Eh
Nuclear Repulsion	2109.38711438	Eh
Electronic Energy	-3204.25691398	Eh
One Electron Energy	-5681.53813758	Eh
Two Electron Energy	2477.28122359	Eh
Potential Energy	-2184.91501543	Eh
Kinetic Energy	1090.04521583	Eh
Virial Ratio	2.00442604
Dispersion correction	-0.022610044	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.47287	-18.80902	-0.33615
y	-19.33711	17.93303	-1.40408
z	6.49116	-6.79337	-0.30221
μ [Debye]			3.74928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8697996	Eh
Final Single Point Energy	-1094.89240965
CPCM Dielectric	-0.04093875	Eh
Nuclear Repulsion	2109.38711438	Eh
Dispersion correction	-0.022610044	Eh

Report data

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