Tetramethrin_RR_CONF188_water

Title:	Tetramethrin_RR_CONF188_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406777
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_CONF188_water
O	-0.195077	0.490316	-0.457360
O	-1.723270	0.817999	-2.049342
O	2.543518	2.538389	0.021803
O	2.234615	-1.848353	-1.122187
N	2.081679	0.427417	-0.784354
C	-3.628882	1.218475	0.430690
C	-3.812548	-0.157067	-0.131707
C	-2.413292	0.335742	0.196981
C	-3.915237	2.402613	-0.458868
C	-3.969973	1.479391	1.878004
C	-4.389105	-1.271247	0.645333
C	-1.455150	0.577678	-0.893031
C	-5.354547	-2.084875	0.207533
C	0.839374	0.675982	-1.424585
C	-5.884912	-3.189336	1.068763
C	-5.977015	-1.953578	-1.158269
C	4.009349	0.658829	0.454692
C	3.924198	-0.626827	0.109610
C	5.108370	1.257082	1.250076
C	4.927083	-1.668246	0.439076
C	5.934815	0.143277	1.895525
C	6.215627	-0.998631	0.919953
C	2.828804	1.372536	-0.089599
C	2.676369	-0.824609	-0.665090
H	-4.036764	-0.169646	-1.193765
H	-1.967681	-0.063976	1.101126
H	-4.963100	2.688750	-0.350839
H	-3.310057	3.264654	-0.171900
H	-3.742625	2.203243	-1.513722
H	-5.040228	1.663426	1.989154
H	-3.705580	0.651159	2.533619
H	-3.443349	2.364825	2.238109
H	-3.991829	-1.429754	1.643395
H	0.827343	1.695588	-1.807668
H	0.719945	-0.017054	-2.256265
H	-6.958480	-3.071565	1.237633
H	-5.756130	-4.160857	0.584431
H	-5.391999	-3.227752	2.039954
H	-6.766917	-2.689580	-1.304502
H	-6.420402	-0.968505	-1.313319
H	-5.247081	-2.102344	-1.956577
H	5.732088	1.873543	0.595273
H	4.705446	1.933116	2.007594
H	4.522075	-2.330555	1.210451
H	5.116802	-2.299717	-0.431720
H	6.872834	0.556120	2.267736
H	5.396328	-0.246388	2.763607
H	6.859377	-1.742829	1.389660
H	6.762373	-0.610111	0.056540

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	1.336123
O1	C14	1.428315
O2	C12	1.211073
O3	C23	1.205409
O4	C24	1.205046
N5	C23	1.390730
N5	C14	1.419508
N5	C24	1.391204
C6	C7	1.497378
C6	C10	1.509681
C6	C8	1.520361
C6	C9	1.508475
C7	C8	1.519478
C7	H25	1.085541
C7	C11	1.475671
C8	H26	1.084353
C8	C12	1.471290
C9	H29	1.087318
C9	H27	1.091587
C9	H28	1.091654
C10	H31	1.088900
C10	H30	1.091636
C10	H32	1.091330
C11	H33	1.085855
C11	C13	1.336315
C13	C16	1.506692
C13	C15	1.497611
C14	H34	1.089263
C14	H35	1.089153
C15	H37	1.093168
C15	H38	1.089794
C15	H36	1.093131
C16	H40	1.091330
C16	H39	1.089508
C16	H41	1.091893
C17	C19	1.482697
C17	C23	1.483009
C17	C18	1.333883
C18	C20	1.482862
C18	C24	1.482010
C19	H42	1.094447
C19	H43	1.092338
C19	C21	1.529764
C20	H44	1.094397
C20	C22	1.529697
C20	H45	1.092261
C21	C22	1.527923
C21	H47	1.093331
C21	H46	1.090349
C22	H48	1.090353
C22	H49	1.093326

Solvation input


CPCM Dielectric	-0.03707448Eh
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	-1094.87017746	Eh
Nuclear Repulsion	2025.28782172	Eh
Electronic Energy	-3120.15799919	Eh
One Electron Energy	-5512.69893902	Eh
Two Electron Energy	2392.54093983	Eh
Potential Energy	-2184.90189949	Eh
Kinetic Energy	1090.03172203	Eh
Virial Ratio	2.00443882
Dispersion correction	-0.021506109	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.69601	22.99971	1.30370
y	-5.80523	5.33428	-0.47095
z	10.67585	-9.09491	1.58094
μ [Debye]			5.34430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87017746	Eh
Final Single Point Energy	-1094.89168357
CPCM Dielectric	-0.03707448	Eh
Nuclear Repulsion	2025.28782172	Eh
Dispersion correction	-0.021506109	Eh

Report data

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