Tetramethrin_1R_CONF14_water

Title:	Tetramethrin_1R_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408264
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_CONF14_water
O	0.530966	1.727230	-1.478559
O	0.422010	-0.507208	-1.517831
O	-1.454356	2.679491	0.588032
O	-2.507538	-0.473251	-2.513630
N	-1.783756	1.316939	-1.241809
C	2.216924	0.237852	1.069109
C	2.912555	-0.665293	0.086721
C	2.241461	0.589592	-0.409258
C	0.938810	-0.246098	1.708219
C	3.030064	1.123683	1.978334
C	4.382149	-0.787169	0.018626
C	0.996275	0.503904	-1.191675
C	5.046189	-1.946533	0.000183
C	-0.751265	1.841292	-2.082126
C	6.541288	-1.983346	-0.073222
C	4.355062	-3.284332	0.048738
C	-2.916649	0.754560	0.685973
C	-3.211940	-0.177733	-0.220296
C	-3.448196	0.802765	2.068495
C	-4.110936	-1.333892	0.008933
C	-4.638102	-0.150427	2.188042
C	-4.364231	-1.491368	1.509451
C	-1.977454	1.721935	0.073667
C	-2.487850	0.137442	-1.475195
H	2.367442	-1.578963	-0.127993
H	2.878902	1.429850	-0.664360
H	1.169250	-0.778087	2.632942
H	0.372129	-0.928512	1.076929
H	0.289871	0.593069	1.968428
H	2.434487	1.975466	2.311568
H	3.925384	1.516458	1.498820
H	3.341977	0.572130	2.867337
H	4.951290	0.136751	-0.020228
H	-0.792287	1.336975	-3.046768
H	-0.889917	2.907516	-2.238977
H	6.876636	-2.532164	-0.957133
H	6.962116	-2.506557	0.789244
H	6.978138	-0.985472	-0.109695
H	3.733500	-3.393100	0.938908
H	5.076546	-4.100556	0.057051
H	3.704497	-3.439299	-0.814192
H	-2.653486	0.522409	2.767372
H	-3.735228	1.823253	2.331160
H	-5.050373	-1.172398	-0.528453
H	-3.675254	-2.242931	-0.410759
H	-4.877512	-0.305151	3.240449
H	-5.516270	0.313772	1.731044
H	-5.203666	-2.169190	1.667424
H	-3.491227	-1.959033	1.972900

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	1.339904
O1	C14	1.421766
O2	C12	1.207686
O3	C23	1.206282
O4	C24	1.204857
N5	C23	1.389970
N5	C14	1.430775
N5	C24	1.393352
C6	C7	1.504879
C6	C10	1.507509
C6	C9	1.508723
C6	C8	1.519833
C7	C8	1.507016
C7	C11	1.476210
C7	H25	1.085377
C8	H26	1.085100
C8	C12	1.473094
C9	H27	1.091434
C9	H28	1.088735
C9	H29	1.092260
C10	H31	1.088946
C10	H32	1.091708
C10	H30	1.091463
C11	C13	1.336194
C11	H33	1.085845
C13	C15	1.497353
C13	C16	1.506559
C14	H35	1.086582
C14	H34	1.089290
C15	H38	1.089918
C15	H36	1.093141
C15	H37	1.093020
C16	H40	1.089417
C16	H39	1.091134
C16	H41	1.091741
C17	C19	1.481969
C17	C23	1.480817
C17	C18	1.333301
C18	C24	1.482705
C18	C20	1.482378
C19	H43	1.092143
C19	H42	1.094803
C19	C21	1.529295
C20	H44	1.094260
C20	H45	1.091930
C20	C22	1.529873
C21	H47	1.093392
C21	C22	1.527617
C21	H46	1.090329
C22	H49	1.093449
C22	H48	1.090435

Solvation input


CPCM Dielectric	-0.03975654Eh
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	-1094.86748377	Eh
Nuclear Repulsion	2149.88689782	Eh
Electronic Energy	-3244.75438159	Eh
One Electron Energy	-5762.33985574	Eh
Two Electron Energy	2517.58547415	Eh
Potential Energy	-2184.92384490	Eh
Kinetic Energy	1090.05636113	Eh
Virial Ratio	2.00441365
Dispersion correction	-0.025268337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.70229	-18.12875	-0.42645
y	-14.39898	14.29977	-0.09921
z	18.04324	-16.43500	1.60824
μ [Debye]			4.23660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86748377	Eh
Final Single Point Energy	-1094.89275211
CPCM Dielectric	-0.03975654	Eh
Nuclear Repulsion	2149.88689782	Eh
Dispersion correction	-0.025268337	Eh

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