Tetramethrin_RR_CONF18_water

Title:	Tetramethrin_RR_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443995
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_CONF18_water
O	-0.515193	1.771924	1.407359
O	-0.358135	-0.457038	1.535588
O	1.494824	2.644549	-0.697666
O	2.539192	-0.315452	2.590455
N	1.812309	1.388520	1.208193
C	-2.287731	0.168500	-1.000339
C	-2.911025	-0.722250	0.040190
C	-2.249674	0.557700	0.468730
C	-1.024999	-0.288614	-1.687501
C	-3.182483	0.997402	-1.886041
C	-4.380855	-0.856818	0.178898
C	-0.966250	0.528734	1.193196
C	-5.095903	-1.935803	-0.152303
C	0.762808	1.942648	2.006579
C	-6.581149	-1.971080	0.042846
C	-4.507857	-3.180943	-0.740146
C	2.969424	0.724687	-0.672535
C	3.266499	-0.148030	0.291000
C	3.515126	0.694572	-2.050513
C	4.184431	-1.302730	0.141769
C	4.715818	-0.251329	-2.101152
C	4.450023	-1.551300	-1.344024
C	2.015814	1.718408	-0.126488
C	2.525511	0.232293	1.517387
H	-2.338206	-1.619891	0.251735
H	-2.896277	1.388056	0.734749
H	-0.405468	0.563782	-1.975806
H	-0.418661	-0.953696	-1.074219
H	-1.276714	-0.831829	-2.600281
H	-4.072539	1.352936	-1.368202
H	-2.647205	1.869818	-2.264982
H	-3.511563	0.412022	-2.747110
H	-4.909933	0.001649	0.582914
H	0.804814	1.496338	2.999434
H	0.881954	3.018485	2.101910
H	-6.958790	-1.056600	0.499664
H	-7.097285	-2.111452	-0.910479
H	-6.873827	-2.811783	0.677008
H	-5.001216	-3.424697	-1.683571
H	-3.440695	-3.107125	-0.936064
H	-4.669943	-4.036680	-0.081024
H	2.730951	0.362804	-2.738539
H	3.793828	1.700076	-2.372890
H	5.118073	-1.091298	0.672219
H	3.761074	-2.189968	0.617345
H	4.966568	-0.467246	-3.140209
H	5.585131	0.248931	-1.665601
H	5.297244	-2.228984	-1.453973
H	3.585054	-2.055644	-1.783593

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	1.339716
O1	C14	1.421794
O2	C12	1.207801
O3	C23	1.206405
O4	C24	1.204860
N5	C23	1.389825
N5	C14	1.430360
N5	C24	1.393240
C6	C7	1.504869
C6	C8	1.520227
C6	C10	1.507358
C6	C9	1.508521
C7	C8	1.503098
C7	C11	1.482481
C7	H25	1.085648
C8	C12	1.474065
C8	H26	1.085520
C9	H28	1.089080
C9	H29	1.091609
C9	H27	1.092482
C10	H31	1.091434
C10	H30	1.089386
C10	H32	1.091972
C11	C13	1.336112
C11	H33	1.086332
C13	C16	1.497241
C13	C15	1.498427
C14	H35	1.086604
C14	H34	1.089366
C15	H36	1.089756
C15	H38	1.092979
C15	H37	1.093128
C16	H41	1.092245
C16	H40	1.087505
C16	H39	1.092186
C17	C23	1.481560
C17	C19	1.482404
C17	C18	1.333525
C18	C24	1.482476
C18	C20	1.482633
C19	H42	1.094706
C19	H43	1.092081
C19	C21	1.529364
C20	C22	1.529675
C20	H44	1.094426
C20	H45	1.092060
C21	H47	1.093467
C21	H46	1.090475
C21	C22	1.527683
C22	H49	1.093506
C22	H48	1.090471

Solvation input


CPCM Dielectric	-0.03966032Eh
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	-1094.86832439	Eh
Nuclear Repulsion	2143.42090636	Eh
Electronic Energy	-3238.28923075	Eh
One Electron Energy	-5749.43558258	Eh
Two Electron Energy	2511.14635183	Eh
Potential Energy	-2184.92229339	Eh
Kinetic Energy	1090.05396900	Eh
Virial Ratio	2.00441662
Dispersion correction	-0.025209811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.58423	18.91750	0.33326
y	-14.99298	14.81266	-0.18032
z	-18.63871	17.00997	-1.62874
μ [Debye]			4.25049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86832439	Eh
Final Single Point Energy	-1094.8935342
CPCM Dielectric	-0.03966032	Eh
Nuclear Repulsion	2143.42090636	Eh
Dispersion correction	-0.025209811	Eh

Report data

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