Tetramethrin_RR_CONF85_water

Title:	Tetramethrin_RR_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407975
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_CONF85_water
O	-0.516267	1.674660	1.288504
O	-0.586403	1.531630	-0.942718
O	2.380829	2.227018	-1.228711
O	1.692549	-0.145752	2.590446
N	1.781025	1.316967	0.812299
C	-3.656075	1.132138	-0.507942
C	-3.036275	-0.226341	-0.583706
C	-2.457128	0.811040	0.371332
C	-3.524847	2.042861	-1.703886
C	-4.962178	1.326796	0.225195
C	-3.681408	-1.424531	-0.015626
C	-1.119261	1.366610	0.129335
C	-3.722334	-2.646767	-0.556628
C	0.785938	2.244444	1.248790
C	-4.438158	-3.764699	0.140583
C	-3.091986	-3.030745	-1.860171
C	3.280749	0.120020	-0.462979
C	3.080699	-0.580092	0.654186
C	4.194210	-0.270319	-1.563763
C	3.713508	-1.882877	0.970302
C	5.112477	-1.396876	-1.086195
C	4.347896	-2.458812	-0.297333
C	2.451378	1.348373	-0.407305
C	2.119532	0.161513	1.504896
H	-2.437078	-0.385023	-1.473825
H	-2.696008	0.661469	1.418053
H	-2.662780	1.818487	-2.326907
H	-4.412788	1.935890	-2.330002
H	-3.463896	3.089455	-1.399669
H	-5.088259	2.376399	0.496773
H	-5.802502	1.047446	-0.413475
H	-5.030376	0.742500	1.141357
H	-4.176234	-1.283953	0.940753
H	0.984051	2.550858	2.272529
H	0.819623	3.125353	0.609058
H	-5.229891	-4.175737	-0.491016
H	-3.756960	-4.591568	0.357538
H	-4.889353	-3.443388	1.079096
H	-2.374891	-3.842151	-1.712682
H	-3.846069	-3.410860	-2.553711
H	-2.570615	-2.214489	-2.355654
H	3.601817	-0.591705	-2.426270
H	4.774293	0.591617	-1.901301
H	4.465848	-1.741437	1.752455
H	2.973781	-2.572249	1.384078
H	5.607638	-1.851818	-1.944693
H	5.900430	-0.975941	-0.455587
H	5.013553	-3.280492	-0.031377
H	3.562622	-2.881970	-0.930032

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	1.342449
O1	C14	1.421960
O2	C12	1.208498
O3	C23	1.204866
O4	C24	1.206294
N5	C24	1.389011
N5	C14	1.428613
N5	C23	1.392046
C6	C7	1.495111
C6	C9	1.508946
C6	C10	1.510393
C6	C8	1.521085
C7	C8	1.524358
C7	H25	1.084679
C7	C11	1.474643
C8	C12	1.468710
C8	H26	1.084002
C9	H29	1.091614
C9	H27	1.087041
C9	H28	1.091743
C10	H31	1.091824
C10	H30	1.091475
C10	H32	1.088763
C11	H33	1.085945
C11	C13	1.337243
C13	C16	1.497999
C13	C15	1.499426
C14	H35	1.089216
C14	H34	1.086821
C15	H36	1.093028
C15	H38	1.089782
C15	H37	1.093075
C16	H41	1.087936
C16	H40	1.092761
C16	H39	1.092867
C17	C23	1.483175
C17	C19	1.482734
C17	C18	1.333505
C18	C20	1.482439
C18	C24	1.482406
C19	C21	1.529842
C19	H42	1.094594
C19	H43	1.092411
C20	C22	1.530048
C20	H44	1.094433
C20	H45	1.092538
C21	C22	1.527938
C21	H47	1.093491
C21	H46	1.090493
C22	H48	1.090408
C22	H49	1.093630

Solvation input


CPCM Dielectric	-0.04096437Eh
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	-1094.86992215	Eh
Nuclear Repulsion	2103.08884632	Eh
Electronic Energy	-3197.95876847	Eh
One Electron Energy	-5668.96040506	Eh
Two Electron Energy	2471.00163659	Eh
Potential Energy	-2184.90741027	Eh
Kinetic Energy	1090.03748812	Eh
Virial Ratio	2.00443327
Dispersion correction	-0.022542197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.13484	19.40226	0.26742
y	-17.88019	16.52581	-1.35437
z	-9.26491	9.40366	0.13875
μ [Debye]			3.52669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86992215	Eh
Final Single Point Energy	-1094.89246434
CPCM Dielectric	-0.04096437	Eh
Nuclear Repulsion	2103.08884632	Eh
Dispersion correction	-0.022542197	Eh

Report data

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