Tetramethrin_RS_CONF3_water

Title:	Tetramethrin_RS_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407791
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_RS_CONF3_water
O	1.225146	-1.847435	-1.112716
O	1.259858	-1.326982	1.059287
O	-1.101655	-0.425531	-2.609920
O	-1.600272	-2.290263	1.507602
N	-1.086244	-1.636165	-0.650155
C	4.032587	-0.062630	0.588070
C	3.101358	0.940116	-0.000465
C	2.994839	-0.543564	-0.401958
C	5.444243	-0.072018	0.046868
C	3.976827	-0.427286	2.051534
C	2.025625	1.602858	0.774066
C	1.772522	-1.264749	-0.032543
C	1.023429	2.302844	0.233532
C	-0.011170	-2.526513	-0.958523
C	-0.002097	2.978656	1.090348
C	0.826139	2.471264	-1.240453
C	-2.506771	0.178251	-0.728993
C	-2.654754	-0.378070	0.473815
C	-3.247071	1.367287	-1.216674
C	-3.606027	0.079777	1.514509
C	-3.965852	2.040215	-0.045919
C	-4.629319	1.024611	0.883107
C	-1.502023	-0.607565	-1.486268
C	-1.740779	-1.541474	0.574158
H	3.517167	1.539612	-0.804291
H	3.359378	-0.772797	-1.396135
H	5.899469	-1.057120	0.163070
H	5.477642	0.188219	-1.011563
H	6.064222	0.646761	0.585545
H	2.997177	-0.319593	2.506262
H	4.299440	-1.458953	2.200305
H	4.666237	0.212313	2.605286
H	2.072242	1.532186	1.856010
H	0.041545	-3.295120	-0.188300
H	-0.185679	-3.007707	-1.917320
H	-0.014338	4.056163	0.909184
H	-1.006456	2.615169	0.855512
H	0.175555	2.816262	2.152728
H	-0.156032	2.099379	-1.540521
H	0.843583	3.529050	-1.512455
H	1.572261	1.957627	-1.842433
H	-2.563164	2.065138	-1.706409
H	-3.962445	1.056198	-1.984827
H	-4.099377	-0.776186	1.980406
H	-3.053615	0.583338	2.314096
H	-3.245445	2.632204	0.525550
H	-4.710131	2.738913	-0.429186
H	-5.358027	0.437092	0.317766
H	-5.183054	1.540593	1.667882

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	1.343844
O1	C14	1.418943
O2	C12	1.207804
O3	C23	1.206658
O4	C24	1.204884
N5	C14	1.429543
N5	C23	1.389235
N5	C24	1.391519
C6	C10	1.509242
C6	C8	1.512737
C6	C9	1.511873
C6	C7	1.489651
C7	H25	1.085555
C7	C11	1.482001
C7	C8	1.540730
C8	H26	1.083432
C8	C12	1.466504
C9	H28	1.090465
C9	H27	1.091403
C9	H29	1.091417
C10	H31	1.091123
C10	H30	1.085398
C10	H32	1.091336
C11	C13	1.336620
C11	H33	1.085251
C13	C15	1.497518
C13	C16	1.496636
C14	H35	1.086873
C14	H34	1.089394
C15	H38	1.089304
C15	H36	1.092699
C15	H37	1.093621
C16	H41	1.087612
C16	H40	1.092337
C16	H39	1.092245
C17	C23	1.483405
C17	C18	1.333469
C17	C19	1.483133
C18	C24	1.482878
C18	C20	1.482426
C19	C21	1.529753
C19	H42	1.092962
C19	H43	1.094804
C20	H45	1.094565
C20	H44	1.092303
C20	C22	1.529218
C21	H46	1.093624
C21	C22	1.527982
C21	H47	1.090424
C22	H49	1.090290
C22	H48	1.093528

Solvation input


CPCM Dielectric	-0.04211701Eh
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	-1094.86641904	Eh
Nuclear Repulsion	2234.65553844	Eh
Electronic Energy	-3329.52195748	Eh
One Electron Energy	-5932.14976648	Eh
Two Electron Energy	2602.62780900	Eh
Potential Energy	-2184.92490241	Eh
Kinetic Energy	1090.05848337	Eh
Virial Ratio	2.00441071
Dispersion correction	-0.028272956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.63663	-7.29756	-0.66093
y	20.45599	-19.01183	1.44417
z	5.59750	-6.19067	-0.59317
μ [Debye]			4.30930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86641904	Eh
Final Single Point Energy	-1094.89469199
CPCM Dielectric	-0.04211701	Eh
Nuclear Repulsion	2234.65553844	Eh
Dispersion correction	-0.028272956	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License