Tetramethrin_1R_CONF106_gas

Title:	Tetramethrin_1R_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415200
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_CONF106_gas
O	0.390138	0.931596	0.506147
O	1.886421	2.124163	-0.662264
O	-2.804535	1.381779	2.171419
O	-1.489349	0.525934	-2.098582
N	-1.852662	1.219067	0.072583
C	2.831919	-0.858246	-1.227091
C	3.839644	-0.101048	-0.423116
C	2.401547	-0.109649	0.025731
C	2.434703	-0.340276	-2.588087
C	2.795856	-2.364224	-1.124087
C	4.888386	-0.805264	0.359569
C	1.577344	1.109986	-0.097417
C	5.250140	-0.539480	1.615452
C	-0.622293	1.901280	0.292828
C	6.340449	-1.317667	2.289178
C	4.629136	0.537900	2.451388
C	-3.840734	0.106404	0.395566
C	-3.457068	-0.145566	-0.855592
C	-5.091230	-0.389877	1.022356
C	-4.206945	-0.982313	-1.825141
C	-6.028959	-0.926859	-0.061154
C	-5.284488	-1.781089	-1.087739
C	-2.815971	0.966520	1.046631
C	-2.159410	0.539484	-1.103659
H	4.151644	0.839189	-0.872468
H	2.150489	-0.741563	0.870507
H	3.047607	-0.816849	-3.355552
H	2.565512	0.735079	-2.684145
H	1.389961	-0.569383	-2.806458
H	3.053016	-2.719515	-0.126171
H	3.498300	-2.816052	-1.827753
H	1.800301	-2.739550	-1.366716
H	5.422183	-1.591599	-0.167830
H	-0.383390	2.528129	-0.564942
H	-0.728779	2.524023	1.180531
H	5.975303	-1.795319	3.201887
H	7.162330	-0.662851	2.588738
H	6.748786	-2.094732	1.644219
H	4.135583	0.114758	3.330255
H	3.900034	1.133498	1.907697
H	5.397224	1.218103	2.827204
H	-4.845714	-1.172035	1.748069
H	-5.568972	0.406047	1.598006
H	-4.655385	-0.337966	-2.588221
H	-3.523849	-1.643694	-2.362783
H	-6.830181	-1.507469	0.398463
H	-6.508604	-0.085622	-0.569970
H	-5.988518	-2.202228	-1.806872
H	-4.817747	-2.629316	-0.578643

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	1.343715
O1	C14	1.418030
O2	C12	1.201306
O3	C23	1.199049
O4	C24	1.199599
N5	C24	1.392650
N5	C14	1.423984
N5	C23	1.393023
C6	C10	1.509927
C6	C8	1.521572
C6	C7	1.495070
C6	C9	1.509432
C7	C8	1.506539
C7	H25	1.087799
C7	C11	1.486060
C8	C12	1.477155
C8	H26	1.084432
C9	H28	1.087532
C9	H27	1.091685
C9	H29	1.091633
C10	H30	1.090046
C10	H32	1.091269
C10	H31	1.092118
C11	H33	1.086928
C11	C13	1.333698
C13	C16	1.498393
C13	C15	1.499418
C14	H34	1.088937
C14	H35	1.089571
C15	H37	1.092707
C15	H36	1.092941
C15	H38	1.089285
C16	H41	1.092645
C16	H40	1.087164
C16	H39	1.093184
C17	C23	1.487893
C17	C18	1.332698
C17	C19	1.484217
C18	C20	1.484078
C18	C24	1.488203
C19	H42	1.094856
C19	C21	1.530255
C19	H43	1.092294
C20	H45	1.092293
C20	C22	1.530655
C20	H44	1.094793
C21	H47	1.093907
C21	H46	1.091014
C21	C22	1.528994
C22	H48	1.090948
C22	H49	1.093853

Total SCF energy

	Value	Units
Total Energy	-1094.85431461	Eh
Nuclear Repulsion	2079.17456670	Eh
Electronic Energy	-3174.02888131	Eh
One Electron Energy	-5620.24434340	Eh
Two Electron Energy	2446.21546209	Eh
Potential Energy	-2184.94752777	Eh
Kinetic Energy	1090.09321316	Eh
Virial Ratio	2.00436761
Dispersion correction	-0.023288628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.46446	-16.60012	-1.13566
y	-16.48867	15.25605	-1.23262
z	0.45205	-0.38594	0.06611
μ [Debye]			4.26344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85431461	Eh
Final Single Point Energy	-1094.87760324
Nuclear Repulsion	2079.1745667	Eh
Dispersion correction	-0.023288628	Eh

Report data

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