Tetramethrin_RR_CONF212_water

Title:	Tetramethrin_RR_CONF212_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403871
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_CONF212_water
O	-0.637877	0.884377	1.329635
O	-1.366185	2.948344	0.845892
O	1.631519	2.422824	-0.540329
O	2.127549	-1.058282	2.331053
N	1.686186	0.893323	1.182932
C	-2.317355	0.311855	-1.274918
C	-2.839176	-0.380076	-0.048290
C	-2.571343	1.107970	-0.003687
C	-0.906203	0.007412	-1.717337
C	-3.244924	0.602247	-2.429643
C	-4.235929	-0.851948	0.059849
C	-1.480973	1.748225	0.754222
C	-4.634642	-2.078224	0.413363
C	0.563467	1.360468	1.926890
C	-6.092967	-2.414905	0.500388
C	-3.715613	-3.212335	0.751821
C	3.094901	0.493968	-0.597509
C	3.238257	-0.530268	0.245511
C	3.850120	0.670429	-1.860911
C	4.165797	-1.671021	0.053646
C	5.048232	-0.280629	-1.873748
C	4.673658	-1.680163	-1.389249
C	2.071229	1.413551	-0.048271
C	2.316083	-0.330616	1.388860
H	-2.100622	-0.995105	0.452876
H	-3.444504	1.749711	-0.058765
H	-0.436790	0.883920	-2.168419
H	-0.267142	-0.346455	-0.910157
H	-0.926527	-0.776685	-2.476566
H	-2.849907	1.417864	-3.037974
H	-3.338265	-0.274209	-3.073774
H	-4.245649	0.888105	-2.108651
H	-5.004888	-0.119206	-0.168224
H	0.612803	0.954779	2.933926
H	0.583430	2.445638	1.984912
H	-6.727982	-1.558701	0.273928
H	-6.352395	-3.221171	-0.190375
H	-6.352420	-2.772145	1.500446
H	-2.661407	-2.983184	0.609771
H	-3.854052	-3.524223	1.790068
H	-3.949245	-4.084657	0.136706
H	3.186743	0.469665	-2.708141
H	4.172797	1.708262	-1.968701
H	4.998639	-1.576198	0.757478
H	3.668776	-2.612146	0.299329
H	5.460956	-0.332241	-2.881827
H	5.835209	0.125632	-1.232375
H	5.534127	-2.345492	-1.467359
H	3.897849	-2.092208	-2.040364

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	C14	1.423588
O1	C12	1.337215
O2	C12	1.209076
O3	C23	1.205860
O4	C24	1.205309
N5	C23	1.390955
N5	C14	1.425551
N5	C24	1.391834
C6	C7	1.501893
C6	C8	1.521295
C6	C10	1.509338
C6	C9	1.509891
C7	C8	1.512615
C7	H25	1.083923
C7	C11	1.478268
C8	C12	1.474198
C8	H26	1.085023
C9	H29	1.091627
C9	H28	1.088651
C9	H27	1.091829
C10	H30	1.091483
C10	H32	1.089129
C10	H31	1.091692
C11	C13	1.337048
C11	H33	1.086382
C13	C15	1.499213
C13	C16	1.498458
C14	H34	1.086802
C14	H35	1.086903
C15	H38	1.093184
C15	H37	1.092942
C15	H36	1.089777
C16	H40	1.092884
C16	H39	1.088135
C16	H41	1.092656
C17	C19	1.482457
C17	C23	1.481621
C17	C18	1.334276
C18	C20	1.482720
C18	C24	1.482401
C19	H42	1.094611
C19	H43	1.092171
C19	C21	1.529754
C20	H44	1.094530
C20	H45	1.092294
C20	C22	1.529690
C21	H47	1.093499
C21	H46	1.090517
C21	C22	1.527658
C22	H49	1.093440
C22	H48	1.090491

Solvation input


CPCM Dielectric	-0.04165646Eh
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	-1094.86848994	Eh
Nuclear Repulsion	2129.61919652	Eh
Electronic Energy	-3224.48768646	Eh
One Electron Energy	-5721.01737992	Eh
Two Electron Energy	2496.52969346	Eh
Potential Energy	-2184.90353107	Eh
Kinetic Energy	1090.03504113	Eh
Virial Ratio	2.00443421
Dispersion correction	-0.024676095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.68026	14.88958	1.20932
y	-18.27719	16.13234	-2.14485
z	-14.87659	13.66828	-1.20831
μ [Debye]			6.97160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86848994	Eh
Final Single Point Energy	-1094.89316604
CPCM Dielectric	-0.04165646	Eh
Nuclear Repulsion	2129.61919652	Eh
Dispersion correction	-0.024676095	Eh

Report data

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