Tetramethrin_RR_CONF64_water

Title:	Tetramethrin_RR_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464375
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_CONF64_water
O	-0.416540	1.798956	0.080669
O	-1.598248	1.631058	-1.822094
O	2.956607	2.248644	1.322930
O	1.033064	-0.362870	-1.854854
N	1.794920	1.263079	-0.410543
C	-3.990776	1.217675	0.188782
C	-3.555454	-0.084013	-0.381761
C	-2.515671	0.836006	0.238153
C	-4.474520	2.302698	-0.740392
C	-4.681290	1.234529	1.530849
C	-3.870527	-1.388150	0.255821
C	-1.504673	1.451935	-0.630566
C	-3.092498	-2.471984	0.195517
C	0.757050	2.225577	-0.597718
C	-3.503832	-3.763050	0.833426
C	-1.766240	-2.495505	-0.499737
C	3.505219	0.030824	0.521343
C	2.949648	-0.731328	-0.421826
C	4.656630	-0.363851	1.367664
C	3.403493	-2.091664	-0.798509
C	4.883097	-1.871737	1.246187
C	4.789115	-2.347713	-0.202533
C	2.769809	1.317567	0.580860
C	1.814424	0.012716	-1.016003
H	-3.513732	-0.102849	-1.468220
H	-2.152996	0.555947	1.220236
H	-4.049314	2.235017	-1.739045
H	-5.558913	2.232644	-0.844220
H	-4.247914	3.292610	-0.340154
H	-4.557867	2.206522	2.011398
H	-5.752300	1.058454	1.413092
H	-4.292212	0.477969	2.212091
H	-4.819981	-1.461031	0.778971
H	1.073249	3.168667	-0.158941
H	0.577307	2.376130	-1.659258
H	-3.577611	-4.560230	0.089361
H	-2.761249	-4.092787	1.564313
H	-4.465509	-3.683183	1.339605
H	-1.743322	-3.285195	-1.254908
H	-1.522009	-1.556745	-0.992567
H	-0.963691	-2.724043	0.206568
H	5.545607	0.188526	1.047441
H	4.480384	-0.077359	2.406902
H	2.680493	-2.826968	-0.431315
H	3.418205	-2.200216	-1.885283
H	5.857826	-2.128229	1.662346
H	4.136276	-2.396767	1.848149
H	5.021061	-3.411485	-0.263472
H	5.539963	-1.827459	-0.803584

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	1.345478
O1	C14	1.421101
O2	C12	1.208545
O3	C23	1.205183
O4	C24	1.206341
N5	C24	1.389378
N5	C14	1.427799
N5	C23	1.391495
C6	C8	1.524481
C6	C10	1.509383
C6	C9	1.508193
C6	C7	1.486411
C7	H25	1.087423
C7	C11	1.485448
C7	C8	1.520486
C8	C12	1.468386
C8	H26	1.083722
C9	H29	1.091543
C9	H28	1.091602
C9	H27	1.087515
C10	H32	1.089888
C10	H30	1.091298
C10	H31	1.091756
C11	C13	1.335538
C11	H33	1.086490
C13	C15	1.497656
C13	C16	1.497629
C14	H34	1.087164
C14	H35	1.087125
C15	H37	1.092864
C15	H38	1.089687
C15	H36	1.092965
C16	H40	1.088026
C16	H39	1.092895
C16	H41	1.093243
C17	C23	1.483266
C17	C19	1.482489
C17	C18	1.333830
C18	C20	1.482693
C18	C24	1.481682
C19	C21	1.529629
C19	H42	1.094506
C19	H43	1.092317
C20	C22	1.529934
C20	H45	1.092281
C20	H44	1.094638
C21	C22	1.527801
C21	H46	1.090446
C21	H47	1.093506
C22	H49	1.093480
C22	H48	1.090469

Solvation input


CPCM Dielectric	-0.03815931Eh
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	-1094.86848767	Eh
Nuclear Repulsion	2117.78338508	Eh
Electronic Energy	-3212.65187275	Eh
One Electron Energy	-5697.99416154	Eh
Two Electron Energy	2485.34228879	Eh
Potential Energy	-2184.91171403	Eh
Kinetic Energy	1090.04322636	Eh
Virial Ratio	2.00442667
Dispersion correction	-0.023971247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.62771	15.76204	1.13433
y	-17.32566	15.79717	-1.52849
z	6.69502	-5.43264	1.26238
μ [Debye]			5.80542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86848767	Eh
Final Single Point Energy	-1094.89245892
CPCM Dielectric	-0.03815931	Eh
Nuclear Repulsion	2117.78338508	Eh
Dispersion correction	-0.023971247	Eh

Report data

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