Tetramethrin_RR_CONF238_gas

Title:	Tetramethrin_RR_CONF238_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406922
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_RR_CONF238_gas
O	-0.475225	1.315992	0.521288
O	-1.690493	3.058366	1.200298
O	2.434054	0.820536	2.476230
O	1.687559	1.164193	-1.999329
N	1.805648	1.290953	0.303382
C	-3.266438	0.529278	-0.689228
C	-2.756467	-0.425679	0.350418
C	-2.815709	1.044027	0.667575
C	-2.432683	0.786515	-1.921643
C	-4.750530	0.606026	-0.952373
C	-3.644255	-1.362822	1.088738
C	-1.631261	1.916102	0.831106
C	-4.203850	-2.458670	0.574574
C	0.689157	2.131395	0.553284
C	-5.065680	-3.358590	1.407310
C	-4.021481	-2.889791	-0.848641
C	3.515561	-0.224793	0.580999
C	3.298933	-0.122055	-0.730121
C	4.540262	-1.093738	1.211787
C	4.058943	-0.845052	-1.780034
C	5.056054	-2.101872	0.183114
C	5.327901	-1.446095	-1.171205
C	2.556078	0.659416	1.295063
C	2.180647	0.832596	-0.956987
H	-1.756485	-0.804652	0.156831
H	-3.629360	1.369421	1.307644
H	-2.595321	1.798435	-2.298250
H	-1.364370	0.659840	-1.759548
H	-2.725777	0.095556	-2.714726
H	-5.017290	1.588693	-1.345761
H	-5.048919	-0.139583	-1.691917
H	-5.342061	0.429774	-0.055110
H	-3.824592	-1.136384	2.135982
H	0.809985	2.602126	1.528535
H	0.630439	2.904247	-0.213873
H	-5.178115	-2.990929	2.426490
H	-6.063502	-3.458255	0.972643
H	-4.646985	-4.366956	1.458472
H	-4.985846	-2.966890	-1.357084
H	-3.392950	-2.210178	-1.420788
H	-3.568567	-3.883648	-0.895040
H	5.357949	-0.472718	1.591759
H	4.122930	-1.598710	2.085830
H	3.424980	-1.627861	-2.209177
H	4.297839	-0.172912	-2.607191
H	5.962109	-2.580694	0.557021
H	4.314631	-2.896443	0.057708
H	5.759254	-2.173424	-1.860611
H	6.075007	-0.656787	-1.046723

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	1.338857
O1	C14	1.421862
O2	C12	1.201906
O3	C23	1.198334
O4	C24	1.199820
N5	C23	1.394781
N5	C14	1.419629
N5	C24	1.392568
C6	C7	1.500959
C6	C10	1.509193
C6	C8	1.519552
C6	C9	1.510022
C7	C8	1.504704
C7	H25	1.086766
C7	C11	1.487118
C8	C12	1.479924
C8	H26	1.085172
C9	H29	1.091929
C9	H27	1.091909
C9	H28	1.087940
C10	H32	1.089061
C10	H30	1.091581
C10	H31	1.091739
C11	H33	1.086515
C11	C13	1.333564
C13	C16	1.498221
C13	C15	1.498685
C14	H34	1.089634
C14	H35	1.090540
C15	H37	1.092940
C15	H38	1.093035
C15	H36	1.089286
C16	H41	1.093177
C16	H39	1.092913
C16	H40	1.088245
C17	C19	1.484241
C17	C23	1.487387
C17	C18	1.332861
C18	C24	1.487747
C18	C20	1.484135
C19	C21	1.529884
C19	H42	1.094832
C19	H43	1.092298
C20	H45	1.092260
C20	C22	1.530418
C20	H44	1.094926
C21	H46	1.090877
C21	C22	1.529093
C21	H47	1.093973
C22	H49	1.093924
C22	H48	1.091033

Total SCF energy

	Value	Units
Total Energy	-1094.85293316	Eh
Nuclear Repulsion	2089.01066870	Eh
Electronic Energy	-3183.86360186	Eh
One Electron Energy	-5639.59737728	Eh
Two Electron Energy	2455.73377542	Eh
Potential Energy	-2184.94632952	Eh
Kinetic Energy	1090.09339636	Eh
Virial Ratio	2.00436617
Dispersion correction	-0.023884100	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.04184	17.94532	0.90348
y	-21.39649	19.68947	-1.70702
z	-8.73959	8.01367	-0.72592
μ [Debye]			5.24446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85293316	Eh
Final Single Point Energy	-1094.87681726
Nuclear Repulsion	2089.0106687	Eh
Dispersion correction	-0.023884100	Eh

Report data

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