Tetramethrin_RR_CONF172_water

Title:	Tetramethrin_RR_CONF172_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414848
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_CONF172_water
O	-0.249413	1.496001	-0.025466
O	-1.524206	1.225546	-1.851983
O	3.067745	2.608522	1.020141
O	1.473816	-0.749729	-1.589031
N	2.009432	1.176032	-0.446869
C	-3.795352	1.075273	0.324906
C	-3.484174	-0.293291	-0.197571
C	-2.354291	0.587044	0.298984
C	-4.273106	2.123949	-0.648517
C	-4.409631	1.223475	1.695504
C	-3.818660	-1.523183	0.549956
C	-1.372155	1.119276	-0.657890
C	-4.538464	-2.552802	0.091333
C	0.862934	1.948959	-0.788340
C	-4.818197	-3.742091	0.960456
C	-5.141074	-2.629748	-1.278274
C	3.928301	0.392446	0.555486
C	3.457706	-0.598191	-0.203752
C	5.176773	0.335460	1.353662
C	4.087008	-1.931996	-0.354599
C	6.007670	-0.869654	0.910275
C	5.147813	-2.119796	0.731467
C	3.000770	1.546138	0.454393
C	2.207422	-0.137376	-0.852853
H	-3.540959	-0.369803	-1.278239
H	-1.944494	0.339312	1.271909
H	-3.919444	1.963544	-1.664074
H	-5.363868	2.115819	-0.680810
H	-3.963721	3.122445	-0.335189
H	-4.241400	2.230614	2.080761
H	-5.488550	1.065154	1.646654
H	-4.003599	0.521506	2.422231
H	-3.446797	-1.579675	1.568975
H	1.051491	2.990551	-0.538512
H	0.672219	1.874508	-1.856024
H	-5.894152	-3.896806	1.076206
H	-4.422773	-4.657145	0.512055
H	-4.384260	-3.638136	1.954755
H	-6.232048	-2.632995	-1.212792
H	-4.856383	-1.810038	-1.934397
H	-4.862084	-3.563989	-1.770442
H	5.741687	1.263282	1.240718
H	4.923678	0.262994	2.415843
H	3.329728	-2.717422	-0.302469
H	4.533339	-2.009007	-1.350757
H	6.504101	-0.634980	-0.035344
H	6.796100	-1.057220	1.639597
H	4.655418	-2.357939	1.678060
H	5.776564	-2.974823	0.482252

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	1.422836
O1	C12	1.342547
O2	C12	1.208417
O3	C23	1.205494
O4	C24	1.206280
N5	C14	1.424246
N5	C23	1.389965
N5	C24	1.388907
C6	C7	1.497592
C6	C10	1.509252
C6	C8	1.521741
C6	C9	1.508484
C7	C8	1.515979
C7	H25	1.084860
C7	C11	1.477603
C8	H26	1.084384
C8	C12	1.470874
C9	H29	1.091278
C9	H28	1.091270
C9	H27	1.087273
C10	H30	1.091354
C10	H31	1.091567
C10	H32	1.088924
C11	H33	1.086220
C11	C13	1.337374
C13	C16	1.498293
C13	C15	1.499344
C14	H34	1.087604
C14	H35	1.087136
C15	H37	1.093045
C15	H38	1.089834
C15	H36	1.093167
C16	H40	1.087874
C16	H39	1.092942
C16	H41	1.092186
C17	C19	1.482908
C17	C23	1.483758
C17	C18	1.333890
C18	C20	1.482502
C18	C24	1.482192
C19	H43	1.094320
C19	H42	1.092125
C19	C21	1.529471
C20	H45	1.094291
C20	H44	1.092284
C20	C22	1.529744
C21	H46	1.093486
C21	H47	1.090281
C21	C22	1.527803
C22	H49	1.090187
C22	H48	1.093254

Solvation input


CPCM Dielectric	-0.03885257Eh
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	-1094.87004970	Eh
Nuclear Repulsion	2050.63187147	Eh
Electronic Energy	-3145.50192117	Eh
One Electron Energy	-5563.68657306	Eh
Two Electron Energy	2418.18465189	Eh
Potential Energy	-2184.91317966	Eh
Kinetic Energy	1090.04312996	Eh
Virial Ratio	2.00442819
Dispersion correction	-0.021867483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.13787	22.16348	1.02562
y	-15.13819	14.08848	-1.04971
z	6.76652	-5.46613	1.30039
μ [Debye]			4.98399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8700497	Eh
Final Single Point Energy	-1094.89191719
CPCM Dielectric	-0.03885257	Eh
Nuclear Repulsion	2050.63187147	Eh
Dispersion correction	-0.021867483	Eh

Report data

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