Tetramethrin_RR_CONF33_water

Title:	Tetramethrin_RR_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464365
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_CONF33_water
O	-0.594267	1.497370	1.462701
O	-0.255787	-0.712333	1.366607
O	2.706096	-0.425517	2.116542
O	1.163532	2.868757	-0.610505
N	1.729275	1.381800	1.058142
C	-2.284968	-0.015747	-1.067714
C	-2.796975	-1.052793	-0.118242
C	-2.243888	0.241154	0.431548
C	-1.004024	-0.291142	-1.817984
C	-3.254391	0.835977	-1.847748
C	-4.236198	-1.382277	0.022565
C	-0.949760	0.248180	1.133417
C	-4.742024	-2.214008	0.937861
C	0.704452	1.715811	1.998890
C	-6.204838	-2.535039	0.975819
C	-3.920632	-2.888367	1.992611
C	3.217710	0.128740	-0.179159
C	2.779663	1.103828	-0.976147
C	4.195151	-0.915690	-0.567438
C	3.206838	1.318242	-2.379500
C	4.346081	-0.927307	-2.089511
C	4.457192	0.484506	-2.662186
C	2.556383	0.263946	1.140279
C	1.798913	1.919616	-0.222194
H	-2.125031	-1.895933	0.010657
H	-2.953876	0.981125	0.784448
H	-0.478299	0.638926	-2.044931
H	-0.319051	-0.942395	-1.276928
H	-1.230535	-0.778400	-2.767994
H	-2.775502	1.768957	-2.149510
H	-3.576537	0.321613	-2.755190
H	-4.143920	1.095835	-1.275160
H	-4.920381	-0.928875	-0.688141
H	0.867291	1.146558	2.913150
H	0.733035	2.775379	2.237063
H	-6.760309	-2.020034	0.192409
H	-6.372578	-3.608652	0.858998
H	-6.641967	-2.258655	1.938518
H	-4.316177	-2.660136	2.984342
H	-3.967750	-3.974038	1.888163
H	-2.873172	-2.595156	1.982262
H	5.154542	-0.710058	-0.083455
H	3.873967	-1.892246	-0.199734
H	2.389737	1.032886	-3.049530
H	3.392350	2.378273	-2.564222
H	5.224021	-1.513003	-2.363402
H	3.482159	-1.430384	-2.532177
H	4.628792	0.439739	-3.737861
H	5.326501	0.983612	-2.226271

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	1.339880
O1	C14	1.421930
O2	C12	1.207709
O3	C23	1.204518
O4	C24	1.206384
N5	C24	1.390452
N5	C14	1.430675
N5	C23	1.393001
C6	C8	1.521668
C6	C9	1.509823
C6	C10	1.507869
C6	C7	1.496366
C7	C11	1.483155
C7	H25	1.085822
C7	C8	1.510786
C8	C12	1.472222
C8	H26	1.084518
C9	H27	1.092208
C9	H29	1.091442
C9	H28	1.089064
C10	H32	1.089332
C10	H30	1.091259
C10	H31	1.091696
C11	H33	1.085718
C11	C13	1.336190
C13	C15	1.498108
C13	C16	1.497312
C14	H34	1.089237
C14	H35	1.086383
C15	H38	1.092822
C15	H37	1.092899
C15	H36	1.089729
C16	H40	1.091701
C16	H41	1.087774
C16	H39	1.091822
C17	C23	1.482076
C17	C19	1.482223
C17	C18	1.333369
C18	C20	1.482515
C18	C24	1.481832
C19	H43	1.091800
C19	C21	1.529582
C19	H42	1.094054
C20	C22	1.529187
C20	H45	1.091880
C20	H44	1.094542
C21	C22	1.527586
C21	H46	1.090337
C21	H47	1.093344
C22	H49	1.093081
C22	H48	1.090196

Solvation input


CPCM Dielectric	-0.03900637Eh
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	-1094.86757374	Eh
Nuclear Repulsion	2154.94535038	Eh
Electronic Energy	-3249.81292412	Eh
One Electron Energy	-5772.46259155	Eh
Two Electron Energy	2522.64966743	Eh
Potential Energy	-2184.93192635	Eh
Kinetic Energy	1090.06435260	Eh
Virial Ratio	2.00440636
Dispersion correction	-0.025481949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.29496	17.56074	0.26578
y	-13.43150	13.53075	0.09925
z	-13.45855	12.00133	-1.45723
μ [Debye]			3.77352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86757374	Eh
Final Single Point Energy	-1094.89305569
CPCM Dielectric	-0.03900637	Eh
Nuclear Repulsion	2154.94535038	Eh
Dispersion correction	-0.025481949	Eh

Report data

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