Tetramethrin_RR_CONF19_gas

Title:	Tetramethrin_RR_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406929
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_CONF19_gas
O	-0.583558	2.032427	1.061329
O	-0.106587	-0.107722	1.513352
O	2.841898	0.672943	2.375055
O	1.130688	2.475900	-1.439909
N	1.747336	1.812040	0.683391
C	-2.356749	-0.326946	-0.742206
C	-2.770717	-0.926506	0.571810
C	-2.216781	0.467784	0.545550
C	-1.129991	-0.856455	-1.445057
C	-3.432118	0.139686	-1.691189
C	-4.195495	-1.154503	0.922442
C	-0.872231	0.724040	1.106046
C	-4.874703	-2.269526	0.650898
C	0.717502	2.448989	1.438732
C	-6.302728	-2.438475	1.071535
C	-4.277660	-3.436354	-0.075073
C	3.292445	0.228795	0.043308
C	2.809985	0.773425	-1.072723
C	4.315088	-0.844953	0.096313
C	3.226706	0.409614	-2.449736
C	4.462153	-1.475310	-1.289997
C	4.512903	-0.417220	-2.392606
C	2.636717	0.870953	1.212658
C	1.794198	1.795350	-0.706641
H	-2.074554	-1.660711	0.968378
H	-2.914410	1.292712	0.649573
H	-1.412966	-1.661157	-2.126790
H	-0.658061	-0.072030	-2.041431
H	-0.384703	-1.254712	-0.759015
H	-3.046057	0.908726	-2.362276
H	-3.786985	-0.692570	-2.302454
H	-4.297250	0.549481	-1.171736
H	-4.706625	-0.356221	1.452911
H	0.912934	2.251691	2.493970
H	0.718985	3.522104	1.261705
H	-6.945977	-2.636104	0.210376
H	-6.415136	-3.291194	1.745952
H	-6.685982	-1.556065	1.582465
H	-3.257154	-3.252958	-0.405682
H	-4.270719	-4.327361	0.558041
H	-4.872526	-3.689008	-0.956376
H	5.267526	-0.424527	0.435347
H	4.038290	-1.592295	0.843042
H	2.422269	-0.156098	-2.931602
H	3.361113	1.307413	-3.057373
H	5.359592	-2.094848	-1.321681
H	3.615899	-2.144289	-1.471012
H	4.690767	-0.890426	-3.359452
H	5.360994	0.250072	-2.213256

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	C14	1.417291
O1	C12	1.340600
O2	C12	1.201639
O3	C23	1.196860
O4	C24	1.200448
N5	C23	1.398845
N5	C14	1.427166
N5	C24	1.390922
C6	C7	1.502491
C6	C8	1.519705
C6	C9	1.509740
C6	C10	1.508222
C7	C8	1.500526
C7	C11	1.484897
C7	H25	1.086723
C8	C12	1.479066
C8	H26	1.085363
C9	H28	1.092567
C9	H27	1.091962
C9	H29	1.088447
C10	H32	1.089136
C10	H30	1.091249
C10	H31	1.091891
C11	C13	1.333543
C11	H33	1.086234
C13	C15	1.498244
C13	C16	1.498326
C14	H34	1.091168
C14	H35	1.087620
C15	H38	1.089303
C15	H37	1.092979
C15	H36	1.092896
C16	H40	1.093058
C16	H41	1.092884
C16	H39	1.088287
C17	C19	1.483760
C17	C18	1.332259
C17	C23	1.486515
C18	C20	1.483974
C18	C24	1.486664
C19	H43	1.092127
C19	H42	1.094916
C19	C21	1.529978
C20	H45	1.092397
C20	C22	1.530105
C20	H44	1.095146
C21	C22	1.529012
C21	H47	1.093821
C21	H46	1.090976
C22	H49	1.093939
C22	H48	1.091032

Total SCF energy

	Value	Units
Total Energy	-1094.85100240	Eh
Nuclear Repulsion	2148.85708363	Eh
Electronic Energy	-3243.70808603	Eh
One Electron Energy	-5759.77706661	Eh
Two Electron Energy	2516.06898057	Eh
Potential Energy	-2184.95647761	Eh
Kinetic Energy	1090.10547521	Eh
Virial Ratio	2.00435327
Dispersion correction	-0.025659446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.74840	18.83063	0.08223
y	-20.89771	20.35023	-0.54748
z	-13.39787	12.43399	-0.96388
μ [Debye]			2.82536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8510024	Eh
Final Single Point Energy	-1094.87666184
Nuclear Repulsion	2148.85708363	Eh
Dispersion correction	-0.025659446	Eh

Report data

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