Tetramethrin_RR_CONF75_water

Title:	Tetramethrin_RR_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464383
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_CONF75_water
O	-0.089187	-1.286282	0.398640
O	-1.290693	-1.824053	-1.418104
O	1.638550	0.183639	-1.880936
O	3.137127	-1.684228	1.977153
N	2.175871	-1.083424	-0.034143
C	-2.680931	0.898215	-0.651490
C	-3.583363	-0.254561	-0.329704
C	-2.155401	-0.265244	0.177804
C	-2.230391	1.079058	-2.080726
C	-2.833894	2.208046	0.082477
C	-4.691968	-0.147729	0.637602
C	-1.173081	-1.202426	-0.389006
C	-5.922060	-0.655023	0.501317
C	1.065009	-1.976359	-0.068629
C	-6.955167	-0.446445	1.568333
C	-6.403427	-1.443759	-0.678042
C	3.471099	0.784989	-0.413865
C	3.916930	0.227203	0.713105
C	4.026221	2.009204	-1.038791
C	5.065914	0.718340	1.511695
C	4.947274	2.715825	-0.042020
C	5.861063	1.732340	0.687376
C	2.329632	-0.017245	-0.912730
C	3.075835	-0.955352	1.019221
H	-3.754565	-0.918713	-1.169865
H	-2.011219	-0.040426	1.228794
H	-1.211223	1.468591	-2.126017
H	-2.269386	0.161798	-2.663689
H	-2.880429	1.803473	-2.574707
H	-3.061707	2.082451	1.139953
H	-1.912064	2.788356	0.012679
H	-3.632604	2.803978	-0.363357
H	-4.477914	0.406254	1.546946
H	0.924738	-2.353911	-1.078590
H	1.262244	-2.814508	0.595508
H	-7.845498	0.039575	1.160930
H	-7.289030	-1.401239	1.982818
H	-6.583265	0.166112	2.389376
H	-7.186658	-0.897146	-1.208882
H	-5.625851	-1.685209	-1.399000
H	-6.855439	-2.382723	-0.350972
H	4.572517	1.735713	-1.946795
H	3.218147	2.670090	-1.360869
H	4.695595	1.173442	2.435615
H	5.698460	-0.117249	1.819753
H	5.543497	3.464820	-0.564161
H	4.338472	3.253273	0.690199
H	6.547994	2.272577	1.339644
H	6.475250	1.199050	-0.043488

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	1.423627
O1	C12	1.342477
O2	C12	1.208013
O3	C23	1.206388
O4	C24	1.205260
N5	C23	1.390070
N5	C14	1.425671
N5	C24	1.391371
C6	C9	1.509439
C6	C10	1.509226
C6	C7	1.498940
C6	C8	1.522349
C7	C11	1.475161
C7	C8	1.515505
C7	H25	1.084564
C8	H26	1.084395
C8	C12	1.471236
C9	H27	1.092012
C9	H28	1.087535
C9	H29	1.091487
C10	H31	1.091514
C10	H30	1.089003
C10	H32	1.091715
C11	C13	1.337553
C11	H33	1.086104
C13	C15	1.499779
C13	C16	1.498234
C14	H34	1.087310
C14	H35	1.087416
C15	H37	1.093112
C15	H38	1.089793
C15	H36	1.093107
C16	H40	1.087521
C16	H39	1.092716
C16	H41	1.092219
C17	C19	1.482361
C17	C23	1.481686
C17	C18	1.334148
C18	C20	1.482945
C18	C24	1.483100
C19	H42	1.094398
C19	H43	1.092469
C19	C21	1.530099
C20	C22	1.529693
C20	H44	1.094478
C20	H45	1.092348
C21	C22	1.527832
C21	H47	1.093451
C21	H46	1.090462
C22	H49	1.093520
C22	H48	1.090497

Solvation input


CPCM Dielectric	-0.03808750Eh
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	-1094.86996927	Eh
Nuclear Repulsion	2066.18579380	Eh
Electronic Energy	-3161.05576307	Eh
One Electron Energy	-5594.71637070	Eh
Two Electron Energy	2433.66060763	Eh
Potential Energy	-2184.90589252	Eh
Kinetic Energy	1090.03592325	Eh
Virial Ratio	2.00443476
Dispersion correction	-0.022509346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.01460	23.05340	1.03880
y	14.86265	-13.05364	1.80901
z	0.37740	0.37446	0.75186
μ [Debye]			5.63620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86996927	Eh
Final Single Point Energy	-1094.89247861
CPCM Dielectric	-0.0380875	Eh
Nuclear Repulsion	2066.1857938	Eh
Dispersion correction	-0.022509346	Eh

Report data

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