Tetramethrin_RR_CONF35_water

Title:	Tetramethrin_RR_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464367
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_RR_CONF35_water
O	-0.595573	1.462283	1.490941
O	-0.245373	-0.738535	1.289034
O	2.724454	-0.456823	2.134754
O	1.148575	2.839043	-0.571486
N	1.731084	1.349091	1.088381
C	-2.311227	0.044768	-1.088547
C	-2.802284	-1.030623	-0.172709
C	-2.248536	0.244327	0.419239
C	-1.041395	-0.194767	-1.869198
C	-3.299399	0.919622	-1.818913
C	-4.236131	-1.377188	-0.017955
C	-0.947853	0.227577	1.108282
C	-4.714883	-2.214347	0.907063
C	0.703276	1.664373	2.033528
C	-6.171123	-2.560007	0.969939
C	-3.860792	-2.875187	1.945244
C	3.223395	0.110782	-0.159896
C	2.772163	1.083890	-0.952410
C	4.211177	-0.921940	-0.554799
C	3.190401	1.304045	-2.357749
C	4.352024	-0.931257	-2.078035
C	4.447384	0.482742	-2.649377
C	2.566145	0.236213	1.162231
C	1.791046	1.891747	-0.190026
H	-2.122596	-1.873454	-0.086151
H	-2.957785	0.966193	0.809642
H	-0.342742	-0.858418	-1.361052
H	-1.281059	-0.652623	-2.830967
H	-0.526205	0.746198	-2.074582
H	-2.835371	1.869841	-2.088831
H	-3.629782	0.439838	-2.742475
H	-4.183770	1.145644	-1.223914
H	-4.935293	-0.934667	-0.721173
H	0.862510	1.072886	2.934356
H	0.733537	2.718065	2.296907
H	-6.320875	-3.638515	0.873457
H	-6.600990	-2.275671	1.933884
H	-6.746020	-2.068830	0.184927
H	-2.831773	-2.517748	1.951780
H	-4.276705	-2.708708	2.942429
H	-3.840264	-3.959097	1.799052
H	5.171918	-0.703138	-0.078243
H	3.906120	-1.902753	-0.183622
H	2.371618	1.010869	-3.022960
H	3.364736	2.366161	-2.543303
H	5.233102	-1.509657	-2.358842
H	3.488588	-1.441529	-2.514991
H	4.614191	0.441851	-3.726536
H	5.315011	0.989129	-2.216374

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	1.339787
O1	C14	1.422058
O2	C12	1.208107
O3	C23	1.204642
O4	C24	1.206503
N5	C24	1.390106
N5	C14	1.431466
N5	C23	1.393298
C6	C8	1.522226
C6	C9	1.509724
C6	C10	1.508406
C6	C7	1.495447
C7	C11	1.483231
C7	H25	1.086201
C7	C8	1.510807
C8	C12	1.472018
C8	H26	1.084684
C9	H29	1.092254
C9	H28	1.091820
C9	H27	1.089386
C10	H32	1.089597
C10	H30	1.091372
C10	H31	1.091931
C11	H33	1.085895
C11	C13	1.336300
C13	C15	1.498022
C13	C16	1.497999
C14	H34	1.089359
C14	H35	1.086532
C15	H37	1.093079
C15	H36	1.093121
C15	H38	1.089957
C16	H39	1.089351
C16	H41	1.093917
C16	H40	1.093196
C17	C23	1.481800
C17	C19	1.482625
C17	C18	1.333652
C18	C20	1.482690
C18	C24	1.482043
C19	H43	1.092166
C19	C21	1.529762
C19	H42	1.094533
C20	C22	1.529572
C20	H45	1.092206
C20	H44	1.094926
C21	C22	1.528044
C21	H46	1.090733
C21	H47	1.093997
C22	H49	1.093936
C22	H48	1.090765

Solvation input


CPCM Dielectric	-0.03850039Eh
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	-1094.86729228	Eh
Nuclear Repulsion	2156.41739511	Eh
Electronic Energy	-3251.28468739	Eh
One Electron Energy	-5775.44312832	Eh
Two Electron Energy	2524.15844093	Eh
Potential Energy	-2184.90681584	Eh
Kinetic Energy	1090.03952356	Eh
Virial Ratio	2.00442899
Dispersion correction	-0.025542373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.29857	17.54689	0.24831
y	-13.00134	13.11619	0.11485
z	-13.54493	12.13424	-1.41069
μ [Debye]			3.65250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86729228	Eh
Final Single Point Energy	-1094.89283465
CPCM Dielectric	-0.03850039	Eh
Nuclear Repulsion	2156.41739511	Eh
Dispersion correction	-0.025542373	Eh

Report data

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