Tetramethrin_RR_CONF89_gas

Title:	Tetramethrin_RR_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414972
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_CONF89_gas
O	-0.426054	1.852745	1.047724
O	-0.536720	1.220015	-1.096286
O	1.886096	0.308664	2.512957
O	2.455550	2.203801	-1.587393
N	1.859466	1.502124	0.536793
C	-3.563944	0.783676	-0.414534
C	-2.844526	-0.528666	-0.359884
C	-2.300397	0.644875	0.417573
C	-3.556793	1.569328	-1.703051
C	-4.845244	0.933589	0.368361
C	-3.378443	-1.703425	0.374973
C	-1.018289	1.250994	0.003818
C	-4.146741	-2.653077	-0.160099
C	0.839840	2.451189	0.843938
C	-4.613198	-3.826750	0.646752
C	-4.597490	-2.635872	-1.588743
C	3.230409	-0.343665	0.607145
C	3.381645	0.202935	-0.598509
C	3.944495	-1.552746	1.090088
C	4.277731	-0.310745	-1.664013
C	5.124094	-1.851327	0.162611
C	4.733599	-1.727988	-1.310791
C	2.257702	0.472308	1.383769
C	2.528597	1.418467	-0.686816
H	-2.271447	-0.758287	-1.254436
H	-2.459203	0.628147	1.490542
H	-4.426800	1.293694	-2.302365
H	-3.622027	2.641547	-1.508384
H	-2.668399	1.392841	-2.303526
H	-5.045820	1.985267	0.579828
H	-5.688004	0.541134	-0.204076
H	-4.822466	0.399160	1.317187
H	-3.102573	-1.794081	1.421707
H	1.057528	2.950651	1.785546
H	0.816080	3.183360	0.035615
H	-4.262034	-3.780916	1.676906
H	-5.704376	-3.883677	0.664802
H	-4.259719	-4.766211	0.214336
H	-4.221332	-3.509835	-2.126825
H	-5.687612	-2.681250	-1.649454
H	-4.272966	-1.746381	-2.125374
H	4.277515	-1.412699	2.120830
H	3.248565	-2.397663	1.115549
H	3.768939	-0.288713	-2.630270
H	5.137114	0.359830	-1.767547
H	5.937041	-1.152423	0.380278
H	5.511682	-2.850668	0.366209
H	3.924458	-2.430691	-1.529728
H	5.572378	-2.014929	-1.946855

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	1.342604
O1	C14	1.414974
O2	C12	1.201290
O3	C23	1.199973
O4	C24	1.197132
N5	C23	1.391575
N5	C14	1.426429
N5	C24	1.397123
C6	C7	1.497595
C6	C9	1.509164
C6	C8	1.519282
C6	C10	1.509016
C7	C8	1.509210
C7	H25	1.086908
C7	C11	1.484972
C8	C12	1.477286
C8	H26	1.084786
C9	H29	1.086721
C9	H28	1.091698
C9	H27	1.091817
C10	H31	1.091764
C10	H32	1.089222
C10	H30	1.091318
C11	H33	1.086266
C11	C13	1.333575
C13	C16	1.498164
C13	C15	1.498699
C14	H34	1.087877
C14	H35	1.090883
C15	H38	1.092940
C15	H36	1.089327
C15	H37	1.092811
C16	H39	1.093087
C16	H41	1.088340
C16	H40	1.092754
C17	C18	1.332383
C17	C19	1.484934
C17	C23	1.488326
C18	C24	1.487618
C18	C20	1.483960
C19	H42	1.092220
C19	H43	1.094921
C19	C21	1.529973
C20	C22	1.530085
C20	H44	1.092249
C20	H45	1.094956
C21	H47	1.091036
C21	C22	1.529252
C21	H46	1.093951
C22	H49	1.091083
C22	H48	1.093816

Total SCF energy

	Value	Units
Total Energy	-1094.85272026	Eh
Nuclear Repulsion	2099.66115605	Eh
Electronic Energy	-3194.51387631	Eh
One Electron Energy	-5661.49209707	Eh
Two Electron Energy	2466.97822076	Eh
Potential Energy	-2184.95056971	Eh
Kinetic Energy	1090.09784945	Eh
Virial Ratio	2.00436188
Dispersion correction	-0.023389649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.90989	22.03541	0.12552
y	-18.84348	17.90933	-0.93416
z	-6.39666	6.42318	0.02652
μ [Debye]			2.39673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85272026	Eh
Final Single Point Energy	-1094.87610991
Nuclear Repulsion	2099.66115605	Eh
Dispersion correction	-0.023389649	Eh

Report data

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