Tetramethrin_1R_CONF181_water

Title:	Tetramethrin_1R_CONF181_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406993
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_CONF181_water
O	0.624451	0.872806	-1.289009
O	1.394785	2.938133	-0.883962
O	-1.616808	2.363634	0.601602
O	-2.170275	-1.034886	-2.355615
N	-1.698322	0.880151	-1.159335
C	2.360806	0.320335	1.278145
C	2.861781	-0.380796	0.048486
C	2.589825	1.106432	-0.003652
C	0.959551	0.019152	1.752283
C	3.312870	0.618267	2.411014
C	4.259960	-0.844257	-0.082791
C	1.492452	1.739519	-0.756848
C	4.659431	-2.082780	-0.388288
C	-0.572022	1.354133	-1.892295
C	6.117157	-2.408677	-0.515759
C	3.739238	-3.239159	-0.634205
C	-3.124364	0.467427	0.603532
C	-3.280995	-0.535092	-0.262967
C	-3.887676	0.632053	1.863790
C	-4.230450	-1.662588	-0.102120
C	-5.104694	-0.294459	1.843767
C	-4.750387	-1.691150	1.336202
C	-2.078244	1.377888	0.082145
C	-2.349558	-0.326398	-1.397247
H	2.116931	-1.002945	-0.434831
H	3.464143	1.748186	0.029738
H	0.301141	-0.332557	0.960167
H	0.503428	0.897227	2.213622
H	0.994947	-0.764507	2.511462
H	4.306951	0.900140	2.066280
H	3.419210	-0.254875	3.057860
H	2.932808	1.438004	3.023417
H	5.027445	-0.092987	0.080567
H	-0.616605	0.959070	-2.904092
H	-0.590965	2.439891	-1.938554
H	6.749614	-1.535498	-0.357401
H	6.342261	-2.812495	-1.506357
H	6.413285	-3.176457	0.203461
H	4.023502	-4.088037	-0.009547
H	3.816179	-3.581947	-1.667745
H	2.693862	-3.019744	-0.432408
H	-3.236878	0.399344	2.712504
H	-4.190319	1.673610	1.991280
H	-5.055617	-1.539591	-0.810522
H	-3.747333	-2.606871	-0.362759
H	-5.531404	-0.357016	2.845371
H	-5.875090	0.139427	1.200332
H	-5.622376	-2.343319	1.395082
H	-3.986682	-2.128074	1.985322

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	1.337091
O1	C14	1.423790
O2	C12	1.209286
O3	C23	1.206007
O4	C24	1.205225
N5	C23	1.390452
N5	C14	1.424935
N5	C24	1.391571
C6	C7	1.501540
C6	C10	1.509497
C6	C9	1.509647
C6	C8	1.520987
C7	C8	1.512787
C7	C11	1.478829
C7	H25	1.084189
C8	H26	1.085078
C8	C12	1.473883
C9	H29	1.091663
C9	H27	1.088417
C9	H28	1.091741
C10	H30	1.089262
C10	H31	1.091831
C10	H32	1.091537
C11	C13	1.336729
C11	H33	1.086336
C13	C15	1.499141
C13	C16	1.498146
C14	H34	1.087104
C14	H35	1.086908
C15	H37	1.093172
C15	H36	1.089734
C15	H38	1.092911
C16	H40	1.091617
C16	H41	1.087049
C16	H39	1.091603
C17	C19	1.482564
C17	C23	1.481604
C17	C18	1.334316
C18	C24	1.482471
C18	C20	1.482762
C19	H42	1.094535
C19	H43	1.092102
C19	C21	1.529692
C20	H44	1.094469
C20	H45	1.092248
C20	C22	1.529680
C21	H47	1.093515
C21	C22	1.527711
C21	H46	1.090507
C22	H49	1.093391
C22	H48	1.090484

Solvation input


CPCM Dielectric	-0.04117114Eh
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	-1094.86838900	Eh
Nuclear Repulsion	2124.78235766	Eh
Electronic Energy	-3219.65074666	Eh
One Electron Energy	-5711.35170721	Eh
Two Electron Energy	2491.70096055	Eh
Potential Energy	-2184.91095064	Eh
Kinetic Energy	1090.04256164	Eh
Virial Ratio	2.00442719
Dispersion correction	-0.024505356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.82275	-15.06379	-1.24104
y	-18.16272	16.02529	-2.13743
z	14.86680	-13.65406	1.21274
μ [Debye]			6.99782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.868389	Eh
Final Single Point Energy	-1094.89289435
CPCM Dielectric	-0.04117114	Eh
Nuclear Repulsion	2124.78235766	Eh
Dispersion correction	-0.024505356	Eh

Report data

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