Tetramethrin_1R_CONF174_water

Title:	Tetramethrin_1R_CONF174_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404106
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_1R_CONF174_water
O	0.357505	0.633768	0.459057
O	1.861671	1.097258	2.040206
O	-2.543740	2.487229	0.028402
O	-1.860213	-1.874880	1.098137
N	-1.905292	0.410631	0.802067
C	3.780448	1.533050	-0.419657
C	3.998860	0.181018	0.156926
C	2.581517	0.619941	-0.196945
C	4.007246	2.746276	0.447812
C	4.123393	1.775473	-1.869871
C	4.640150	-0.931371	-0.582885
C	1.610992	0.819610	0.887737
C	4.505020	-2.213178	-0.232138
C	-0.679480	0.748969	1.433354
C	5.213053	-3.310050	-0.963125
C	3.645275	-2.624542	0.930144
C	-3.847335	0.498449	-0.433010
C	-3.649516	-0.781963	-0.115769
C	-4.995702	1.015781	-1.215300
C	-4.554773	-1.900405	-0.474323
C	-5.720133	-0.150459	-1.889421
C	-5.897548	-1.337142	-0.943257
C	-2.730532	1.300256	0.122940
C	-2.389440	-0.885475	0.658149
H	4.177774	0.174578	1.229900
H	2.160995	0.195814	-1.101355
H	3.823133	2.562168	1.502728
H	3.376458	3.578595	0.132505
H	5.044907	3.068616	0.352436
H	3.911334	0.914258	-2.502775
H	5.182457	2.016908	-1.978539
H	3.551095	2.619039	-2.259290
H	5.272420	-0.678676	-1.428771
H	-0.739395	1.767407	1.814642
H	-0.505043	0.068722	2.265706
H	5.857568	-3.877104	-0.286433
H	5.829524	-2.930347	-1.777702
H	4.500895	-4.026326	-1.380413
H	2.665537	-2.143112	0.905358
H	4.106007	-2.351607	1.883152
H	3.485224	-3.702357	0.948911
H	-5.671433	1.557190	-0.545968
H	-4.655333	1.744472	-1.954363
H	-4.090341	-2.502759	-1.261230
H	-4.687945	-2.569072	0.378906
H	-6.691307	0.186494	-2.252616
H	-5.150000	-0.468730	-2.766335
H	-6.471359	-2.123992	-1.433430
H	-6.477811	-1.021332	-0.072165

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	1.427538
O1	C12	1.337734
O2	C12	1.211657
O3	C23	1.205294
O4	C24	1.205236
N5	C23	1.390564
N5	C14	1.419722
N5	C24	1.391044
C6	C7	1.485982
C6	C8	1.523419
C6	C9	1.508594
C6	C10	1.509802
C7	C8	1.525365
C7	H25	1.087807
C7	C11	1.481885
C8	H26	1.083827
C8	C12	1.469123
C9	H27	1.086573
C9	H29	1.090752
C9	H28	1.090902
C10	H30	1.089600
C10	H31	1.091658
C10	H32	1.091227
C11	C13	1.335782
C11	H33	1.085884
C13	C16	1.503091
C13	C15	1.496256
C14	H34	1.089122
C14	H35	1.089024
C15	H38	1.092863
C15	H37	1.089838
C15	H36	1.093097
C16	H40	1.093157
C16	H39	1.091914
C16	H41	1.089795
C17	C23	1.482978
C17	C19	1.482686
C17	C18	1.333877
C18	C24	1.482382
C18	C20	1.482890
C19	H43	1.092271
C19	H42	1.094414
C19	C21	1.529495
C20	H44	1.094418
C20	C22	1.529774
C20	H45	1.092177
C21	H46	1.090242
C21	H47	1.093310
C21	C22	1.528044
C22	H48	1.090258
C22	H49	1.093271

Solvation input


CPCM Dielectric	-0.03603832Eh
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	-1094.86903770	Eh
Nuclear Repulsion	2053.60106574	Eh
Electronic Energy	-3148.47010344	Eh
One Electron Energy	-5569.35005701	Eh
Two Electron Energy	2420.87995357	Eh
Potential Energy	-2184.90868875	Eh
Kinetic Energy	1090.03965105	Eh
Virial Ratio	2.00443047
Dispersion correction	-0.022303939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.65864	-18.08451	-1.42588
y	-7.44576	6.64764	-0.79813
z	-10.89284	9.29773	-1.59511
μ [Debye]			5.80427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8690377	Eh
Final Single Point Energy	-1094.89134164
CPCM Dielectric	-0.03603832	Eh
Nuclear Repulsion	2053.60106574	Eh
Dispersion correction	-0.022303939	Eh

Report data

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