Tetramethrin_RS_CONF91_gas

Title:	Tetramethrin_RS_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414710
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_RS_CONF91_gas
O	1.077330	-1.613416	-0.962265
O	2.029747	-1.664461	1.069639
O	-1.808359	-1.630308	-2.700063
O	-1.184997	-0.956733	1.761145
N	-1.203109	-1.571160	-0.470752
C	4.260670	0.129266	-0.066075
C	3.112750	1.075879	0.043851
C	2.935075	-0.275154	-0.664030
C	5.325907	0.477885	-1.081847
C	4.829170	-0.548547	1.157241
C	2.423467	1.365156	1.323397
C	2.011115	-1.252212	-0.054269
C	1.202623	1.892977	1.418255
C	-0.029524	-2.382962	-0.532114
C	0.574872	2.181882	2.746722
C	0.363693	2.231812	0.221740
C	-2.951236	-0.212461	-1.108577
C	-2.765387	-0.015942	0.195952
C	-3.984499	0.460367	-1.934626
C	-3.573676	0.892282	1.047260
C	-4.565047	1.645589	-1.160383
C	-4.847752	1.290810	0.300025
C	-1.953183	-1.206025	-1.587704
C	-1.635189	-0.867797	0.654074
H	3.134363	1.907891	-0.654696
H	2.862980	-0.222515	-1.744481
H	4.910370	0.977639	-1.958143
H	6.069370	1.146007	-0.643736
H	5.845044	-0.418143	-1.426313
H	5.316533	-1.484187	0.879275
H	5.587700	0.095885	1.606065
H	4.088504	-0.782789	1.914355
H	2.959133	1.141285	2.239118
H	0.146424	-2.827780	0.445854
H	-0.182576	-3.161564	-1.276263
H	1.254768	1.975618	3.571989
H	0.262160	3.226846	2.819931
H	-0.316982	1.567236	2.889026
H	0.711553	1.753504	-0.692196
H	-0.673384	1.928781	0.378334
H	0.345078	3.311185	0.049455
H	-3.558371	0.781815	-2.887542
H	-4.768699	-0.259734	-2.189860
H	-3.806579	0.412348	2.000298
H	-2.979540	1.777056	1.301425
H	-3.858413	2.479806	-1.198804
H	-5.478550	1.991692	-1.646039
H	-5.558842	0.460475	0.337648
H	-5.326114	2.131206	0.804947

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	1.351621
O1	C14	1.415047
O2	C12	1.197274
O3	C23	1.199305
O4	C24	1.198411
N5	C24	1.395223
N5	C14	1.428317
N5	C23	1.394101
C6	C9	1.512633
C6	C8	1.509406
C6	C10	1.509677
C6	C7	1.491938
C7	H25	1.086591
C7	C11	1.481901
C7	C8	1.535563
C8	C12	1.476534
C8	H26	1.084132
C9	H27	1.091018
C9	H29	1.091341
C9	H28	1.091359
C10	H31	1.091835
C10	H30	1.090967
C10	H32	1.084747
C11	H33	1.084251
C11	C13	1.333437
C13	C16	1.500087
C13	C15	1.497452
C14	H35	1.087844
C14	H34	1.088688
C15	H37	1.093205
C15	H36	1.088976
C15	H38	1.092448
C16	H41	1.093195
C16	H39	1.088607
C16	H40	1.091732
C17	C19	1.484145
C17	C23	1.487562
C17	C18	1.332275
C18	C24	1.487575
C18	C20	1.484226
C19	C21	1.530111
C19	H42	1.092228
C19	H43	1.094833
C20	H45	1.095638
C20	C22	1.529854
C20	H44	1.092182
C21	H46	1.093950
C21	H47	1.090934
C21	C22	1.529242
C22	H48	1.093856
C22	H49	1.090890

Total SCF energy

	Value	Units
Total Energy	-1094.84885002	Eh
Nuclear Repulsion	2197.40812811	Eh
Electronic Energy	-3292.25697813	Eh
One Electron Energy	-5856.84547627	Eh
Two Electron Energy	2564.58849814	Eh
Potential Energy	-2184.95010884	Eh
Kinetic Energy	1090.10125882	Eh
Virial Ratio	2.00435518
Dispersion correction	-0.027344630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.49065	-7.41975	-0.92910
y	19.51308	-18.41503	1.09805
z	4.87751	-5.26470	-0.38719
μ [Debye]			3.78623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.84885002	Eh
Final Single Point Energy	-1094.87619465
Nuclear Repulsion	2197.40812811	Eh
Dispersion correction	-0.027344630	Eh

Report data

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