Tetramethrin_1R_CONF10_water

Title:	Tetramethrin_1R_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464083
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_1R_CONF10_water
O	0.514404	1.800281	-1.404090
O	0.385212	-0.423812	-1.615968
O	-1.507966	2.675274	0.693731
O	-2.517594	-0.307423	-2.586069
N	-1.808153	1.408330	-1.208593
C	2.236543	0.150454	0.993647
C	2.891060	-0.717409	-0.047404
C	2.239385	0.569601	-0.468053
C	0.957872	-0.328306	1.635466
C	3.101449	0.964803	1.921277
C	4.363985	-0.849608	-0.150708
C	0.975078	0.555001	-1.225497
C	5.070246	-1.938506	0.167437
C	-0.763019	1.974176	-2.004463
C	6.559886	-1.971052	0.007018
C	4.469583	-3.198786	0.708961
C	-2.943242	0.726435	0.679735
C	-3.225791	-0.155582	-0.279762
C	-3.480396	0.689556	2.060747
C	-4.115152	-1.331102	-0.121548
C	-4.656538	-0.286189	2.124385
C	-4.367680	-1.581001	1.366601
C	-2.013315	1.738080	0.126655
C	-2.501832	0.238553	-1.512136
H	2.325301	-1.611505	-0.291096
H	2.891591	1.406625	-0.696885
H	0.334954	0.514229	1.945117
H	1.189379	-0.907965	2.531096
H	0.362607	-0.966794	0.984083
H	3.411936	0.363522	2.778356
H	2.549210	1.824812	2.304305
H	4.002024	1.338348	1.435279
H	4.903341	0.019452	-0.516959
H	-0.804275	1.538336	-3.001907
H	-0.886039	3.050486	-2.087811
H	7.052830	-2.147484	0.966624
H	6.950808	-1.042129	-0.407656
H	6.865194	-2.789480	-0.649855
H	4.699478	-4.048757	0.061285
H	3.388569	-3.149616	0.827962
H	4.900104	-3.433115	1.686197
H	-2.683269	0.383104	2.745835
H	-3.783808	1.689442	2.378785
H	-5.056096	-1.145310	-0.648924
H	-3.671855	-2.209866	-0.594990
H	-4.890810	-0.507108	3.166269
H	-5.542590	0.191976	1.697766
H	-5.200338	-2.275576	1.482283
H	-3.490321	-2.066967	1.802420

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	1.422145
O2	C12	1.207677
O3	C23	1.206352
O4	C24	1.204853
N5	C24	1.393452
N5	C23	1.390580
N5	C14	1.430348
C6	C7	1.505113
C6	C10	1.507224
C6	C9	1.508689
C6	C8	1.520611
C7	C8	1.502671
C7	H25	1.085761
C7	C11	1.482449
C8	H26	1.085516
C8	C12	1.473909
C9	H28	1.091674
C9	H29	1.089177
C9	H27	1.092600
C10	H32	1.089388
C10	H30	1.092028
C10	H31	1.091464
C11	C13	1.336308
C11	H33	1.086421
C13	C16	1.497448
C13	C15	1.498606
C14	H35	1.086519
C14	H34	1.089290
C15	H37	1.089804
C15	H38	1.092941
C15	H36	1.093145
C16	H41	1.093274
C16	H40	1.088655
C16	H39	1.093063
C17	C19	1.482258
C17	C23	1.481245
C17	C18	1.333575
C18	C24	1.482634
C18	C20	1.482512
C19	H42	1.094838
C19	H43	1.092236
C19	C21	1.529522
C20	C22	1.529970
C20	H44	1.094541
C20	H45	1.092193
C21	C22	1.527813
C21	H46	1.090509
C21	H47	1.093496
C22	H49	1.093554
C22	H48	1.090475

Solvation input


CPCM Dielectric	-0.04001847Eh
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	-1094.86844786	Eh
Nuclear Repulsion	2147.25338455	Eh
Electronic Energy	-3242.12183241	Eh
One Electron Energy	-5757.04634649	Eh
Two Electron Energy	2514.92451408	Eh
Potential Energy	-2184.91376808	Eh
Kinetic Energy	1090.04532022	Eh
Virial Ratio	2.00442470
Dispersion correction	-0.025385639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.37557	-18.70682	-0.33125
y	-15.38861	15.16691	-0.22170
z	18.84441	-17.14714	1.69728
μ [Debye]			4.43151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86844786	Eh
Final Single Point Energy	-1094.8938335
CPCM Dielectric	-0.04001847	Eh
Nuclear Repulsion	2147.25338455	Eh
Dispersion correction	-0.025385639	Eh

Report data

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