Tetramethrin_1R_CONF57_gas

Title:	Tetramethrin_1R_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408358
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_CONF57_gas
O	0.112701	-0.855414	-0.918504
O	1.288502	-2.327219	0.301789
O	-1.745995	-0.589815	1.700292
O	-3.081562	-0.508821	-2.647875
N	-2.167076	-0.852935	-0.553257
C	2.695777	0.379985	1.142456
C	3.599448	-0.471649	0.298712
C	2.201463	-0.171102	-0.183787
C	2.173876	-0.187720	2.440322
C	2.923748	1.871211	1.200704
C	4.757017	0.078906	-0.433607
C	1.191427	-1.249422	-0.217246
C	6.017543	-0.355373	-0.369724
C	-1.047196	-1.669317	-0.886265
C	7.096272	0.289631	-1.187782
C	6.483637	-1.489546	0.492049
C	-3.555285	0.579045	0.595498
C	-3.944959	0.603243	-0.678665
C	-4.181988	1.351049	1.696974
C	-5.086786	1.391444	-1.206596
C	-5.104081	2.422749	1.110592
C	-5.950996	1.881256	-0.042442
C	-2.388815	-0.335057	0.720100
C	-3.054026	-0.290364	-1.468998
H	3.716523	-1.484284	0.668743
H	2.099483	0.563530	-0.975613
H	1.179099	0.201182	2.665484
H	2.837984	0.099181	3.257666
H	2.108735	-1.272980	2.432177
H	3.229636	2.293679	0.244705
H	3.702934	2.108064	1.927206
H	2.011934	2.383986	1.511159
H	4.550498	0.915491	-1.095063
H	-0.937708	-2.470652	-0.157425
H	-1.215992	-2.093348	-1.875266
H	7.572998	-0.436722	-1.851067
H	7.886854	0.693331	-0.549972
H	6.714904	1.103328	-1.803508
H	6.924625	-2.282857	-0.116817
H	5.694367	-1.933617	1.093793
H	7.266660	-1.153354	1.176346
H	-4.741325	0.668263	2.344892
H	-3.413097	1.795742	2.332799
H	-4.704762	2.235250	-1.790295
H	-5.672386	0.790544	-1.905939
H	-5.749644	2.822905	1.893738
H	-4.498404	3.259616	0.751035
H	-6.642016	2.649420	-0.392593
H	-6.566775	1.052725	0.319493

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	1.345606
O1	C14	1.417335
O2	C12	1.200195
O3	C23	1.199540
O4	C24	1.199263
N5	C23	1.392409
N5	C24	1.393466
N5	C14	1.425309
C6	C10	1.509675
C6	C9	1.509677
C6	C7	1.501268
C6	C8	1.518869
C7	C11	1.476268
C7	C8	1.509137
C7	H25	1.084463
C8	C12	1.477859
C8	H26	1.084930
C9	H29	1.087244
C9	H28	1.091514
C9	H27	1.091569
C10	H30	1.089027
C10	H31	1.091346
C10	H32	1.091204
C11	H33	1.086300
C11	C13	1.334768
C13	C16	1.498748
C13	C15	1.499635
C14	H35	1.089228
C14	H34	1.088730
C15	H38	1.089341
C15	H37	1.093067
C15	H36	1.093071
C16	H41	1.092892
C16	H40	1.087310
C16	H39	1.092946
C17	C23	1.487199
C17	C18	1.332638
C17	C19	1.483912
C18	C24	1.488933
C18	C20	1.484500
C19	H42	1.094921
C19	H43	1.092345
C19	C21	1.530569
C20	H45	1.092286
C20	H44	1.094831
C20	C22	1.530369
C21	H47	1.093834
C21	H46	1.090960
C21	C22	1.529695
C22	H49	1.093912
C22	H48	1.090958

Total SCF energy

	Value	Units
Total Energy	-1094.85530864	Eh
Nuclear Repulsion	2059.62171731	Eh
Electronic Energy	-3154.47702595	Eh
One Electron Energy	-5581.14476400	Eh
Two Electron Energy	2426.66773805	Eh
Potential Energy	-2184.94617129	Eh
Kinetic Energy	1090.09086265	Eh
Virial Ratio	2.00437069
Dispersion correction	-0.022467903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.10868	-22.91149	-0.80280
y	12.53544	-11.22023	1.31521
z	8.48173	-8.19490	0.28684
μ [Debye]			3.98386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85530864	Eh
Final Single Point Energy	-1094.87777654
Nuclear Repulsion	2059.62171731	Eh
Dispersion correction	-0.022467903	Eh

Report data

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