Tetramethrin_1R_CONF76_water

Title:	Tetramethrin_1R_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406966
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_CONF76_water
O	0.307832	1.345695	0.116572
O	1.493416	1.114644	-1.775947
O	-2.828826	2.504656	1.454887
O	-1.604007	-0.341547	-1.863358
N	-1.962760	1.362748	-0.355372
C	2.515627	-1.436443	-0.261589
C	3.572880	-0.376288	-0.216417
C	2.158348	-0.035616	0.213776
C	2.048907	-1.928224	-1.610209
C	2.472627	-2.511966	0.796149
C	4.645859	-0.365185	0.795959
C	1.323974	0.850756	-0.609493
C	5.929159	-0.044154	0.599533
C	-0.733476	2.063920	-0.532164
C	6.908944	-0.094923	1.733501
C	6.521707	0.376671	-0.710431
C	-3.891609	0.516707	0.576636
C	-3.524253	-0.332082	-0.384656
C	-5.112314	0.390078	1.408223
C	-4.257202	-1.565292	-0.759085
C	-6.046281	-0.646855	0.782743
C	-5.288425	-1.891276	0.322827
C	-2.878475	1.594918	0.665658
C	-2.267308	0.165616	-0.992474
H	3.840526	0.013808	-1.192374
H	1.987022	0.047658	1.281118
H	2.586018	-2.843672	-1.864919
H	2.225953	-1.217609	-2.413918
H	0.983287	-2.166735	-1.595280
H	2.708063	-2.141326	1.792667
H	3.179535	-3.309203	0.558799
H	1.476913	-2.956494	0.839857
H	4.351705	-0.650292	1.801817
H	-0.530932	2.197546	-1.592001
H	-0.815676	3.042156	-0.064508
H	7.725709	-0.787652	1.514463
H	6.442855	-0.408776	2.667146
H	7.370647	0.882010	1.897566
H	5.795835	0.475155	-1.514106
H	7.278540	-0.341097	-1.035451
H	7.034629	1.335104	-0.606167
H	-4.829799	0.096879	2.424245
H	-5.608969	1.358582	1.501126
H	-4.744275	-1.416069	-1.727755
H	-3.559417	-2.394295	-0.896613
H	-6.818095	-0.922510	1.501819
H	-6.558886	-0.198486	-0.072627
H	-5.987877	-2.638168	-0.053858
H	-4.779389	-2.340771	1.179752

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	1.343384
O1	C14	1.421629
O2	C12	1.207875
O3	C23	1.205392
O4	C24	1.206491
N5	C24	1.389883
N5	C14	1.426197
N5	C23	1.391021
C6	C10	1.509108
C6	C9	1.509454
C6	C7	1.497916
C6	C8	1.521820
C7	C11	1.475233
C7	C8	1.517242
C7	H25	1.084574
C8	C12	1.469560
C8	H26	1.084208
C9	H27	1.091517
C9	H28	1.087321
C9	H29	1.092088
C10	H30	1.088968
C10	H32	1.091312
C10	H31	1.091623
C11	C13	1.337349
C11	H33	1.086077
C13	C15	1.499480
C13	C16	1.498070
C14	H35	1.087384
C14	H34	1.087260
C15	H38	1.092925
C15	H37	1.089695
C15	H36	1.093141
C16	H41	1.092041
C16	H39	1.087420
C16	H40	1.092532
C17	C23	1.482196
C17	C19	1.482462
C17	C18	1.333970
C18	C20	1.482639
C18	C24	1.482247
C19	H42	1.094569
C19	H43	1.092381
C19	C21	1.529297
C20	H44	1.094454
C20	H45	1.092275
C20	C22	1.529778
C21	H47	1.093369
C21	H46	1.090299
C21	C22	1.527891
C22	H48	1.090400
C22	H49	1.093382

Solvation input


CPCM Dielectric	-0.03880792Eh
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	-1094.87010754	Eh
Nuclear Repulsion	2068.90853563	Eh
Electronic Energy	-3163.77864317	Eh
One Electron Energy	-5600.21968942	Eh
Two Electron Energy	2436.44104625	Eh
Potential Energy	-2184.91983480	Eh
Kinetic Energy	1090.04972725	Eh
Virial Ratio	2.00442217
Dispersion correction	-0.022520063	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.38178	-20.64448	-1.26270
y	-17.01569	15.70319	-1.31250
z	4.87174	-3.75913	1.11261
μ [Debye]			5.42479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87010754	Eh
Final Single Point Energy	-1094.89262761
CPCM Dielectric	-0.03880792	Eh
Nuclear Repulsion	2068.90853563	Eh
Dispersion correction	-0.022520063	Eh

Report data

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