Tetramethrin_1R_CONF21_water

Title:	Tetramethrin_1R_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415053
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_CONF21_water
O	0.600746	1.252942	-1.542355
O	0.413599	-0.940507	-1.143949
O	-1.437418	2.679154	0.210688
O	-2.459417	-1.045710	-2.189768
N	-1.731552	0.960506	-1.297320
C	2.184169	0.248795	1.298063
C	2.851484	-0.853558	0.540906
C	2.246581	0.294695	-0.223505
C	0.871606	-0.030232	1.989721
C	3.028720	1.274963	2.010655
C	4.325086	-1.050657	0.555109
C	1.018147	0.096921	-1.008067
C	5.044325	-1.480903	-0.484715
C	-0.662265	1.276503	-2.194085
C	6.525691	-1.678710	-0.384337
C	4.449518	-1.797017	-1.822374
C	-2.946298	0.838903	0.659430
C	-3.240685	-0.253168	-0.046960
C	-3.525890	1.180477	1.980809
C	-4.190060	-1.311954	0.370924
C	-4.753174	0.304534	2.238517
C	-4.504647	-1.154518	1.859611
C	-1.960471	1.638893	-0.105513
C	-2.460426	-0.226437	-1.306501
H	2.270170	-1.771352	0.488496
H	2.924841	1.039216	-0.626884
H	0.277603	-0.796164	1.492899
H	0.265420	0.875633	2.059922
H	1.057858	-0.377191	3.007878
H	3.956895	1.492065	1.482162
H	3.287314	0.930967	3.014082
H	2.480989	2.213039	2.115752
H	4.837450	-0.854880	1.493121
H	-0.696698	0.587744	-3.037692
H	-0.764155	2.291542	-2.567913
H	6.909740	-1.422652	0.602848
H	7.051404	-1.066629	-1.121752
H	6.798203	-2.715864	-0.594980
H	4.716556	-2.810728	-2.130763
H	4.849436	-1.128640	-2.589677
H	3.364139	-1.718405	-1.842404
H	-2.767380	1.024251	2.754732
H	-3.786074	2.240415	2.021900
H	-5.102563	-1.232507	-0.228445
H	-3.775293	-2.300352	0.160365
H	-5.038005	0.375259	3.288630
H	-5.595984	0.689007	1.657592
H	-5.374893	-1.760601	2.113372
H	-3.668462	-1.543912	2.446795

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	1.340176
O1	C14	1.421444
O2	C12	1.208387
O3	C23	1.206528
O4	C24	1.204728
N5	C23	1.390330
N5	C14	1.430880
N5	C24	1.392902
C6	C7	1.494583
C6	C8	1.523539
C6	C9	1.509658
C6	C10	1.508003
C7	C8	1.506226
C7	C11	1.486793
C7	H25	1.087667
C8	H26	1.084925
C8	C12	1.470953
C9	H29	1.091657
C9	H27	1.089185
C9	H28	1.092237
C10	H30	1.089930
C10	H32	1.091348
C10	H31	1.091820
C11	C13	1.335534
C11	H33	1.086606
C13	C15	1.497881
C13	C16	1.497683
C14	H34	1.089609
C14	H35	1.086477
C15	H36	1.089768
C15	H37	1.093068
C15	H38	1.092850
C16	H40	1.093351
C16	H41	1.088406
C16	H39	1.092714
C17	C19	1.482782
C17	C23	1.482220
C17	C18	1.333518
C18	C24	1.481878
C18	C20	1.482217
C19	H42	1.094852
C19	H43	1.092178
C19	C21	1.529678
C20	H44	1.094631
C20	H45	1.092382
C20	C22	1.529686
C21	C22	1.527798
C21	H46	1.090352
C21	H47	1.093445
C22	H49	1.093443
C22	H48	1.090440

Solvation input


CPCM Dielectric	-0.03850178Eh
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	-1094.86705112	Eh
Nuclear Repulsion	2160.86929294	Eh
Electronic Energy	-3255.73634407	Eh
One Electron Energy	-5784.35999674	Eh
Two Electron Energy	2528.62365268	Eh
Potential Energy	-2184.91800795	Eh
Kinetic Energy	1090.05095683	Eh
Virial Ratio	2.00441823
Dispersion correction	-0.025904977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.28963	-17.65792	-0.36829
y	-7.55201	7.90106	0.34905
z	14.85616	-13.57113	1.28503
μ [Debye]			3.51170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86705112	Eh
Final Single Point Energy	-1094.8929561
CPCM Dielectric	-0.03850178	Eh
Nuclear Repulsion	2160.86929294	Eh
Dispersion correction	-0.025904977	Eh

Report data

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