Tetramethrin_RS_CONF44_gas

Title:	Tetramethrin_RS_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407905
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_RS_CONF44_gas
O	1.176967	-1.103020	-0.488530
O	2.689998	-2.159213	-1.738600
O	-1.437689	0.109195	-2.404341
O	-1.244500	-2.236786	1.486074
N	-1.087819	-1.327873	-0.629860
C	3.609276	-0.209312	1.183110
C	3.145538	0.925149	0.332571
C	3.430049	-0.427969	-0.309228
C	5.043848	-0.186490	1.658374
C	2.676521	-0.848259	2.183643
C	1.797392	1.533541	0.471370
C	2.421348	-1.319698	-0.919560
C	1.148852	2.188990	-0.490570
C	0.144650	-1.907214	-1.037157
C	-0.162332	2.866150	-0.228014
C	1.651738	2.298086	-1.896272
C	-2.800968	0.194269	-0.407219
C	-2.744401	-0.491548	0.734461
C	-3.771510	1.277956	-0.702979
C	-3.649434	-0.296135	1.894687
C	-4.429274	1.739840	0.598439
C	-4.847706	0.558495	1.474606
C	-1.723439	-0.292026	-1.310055
C	-1.626558	-1.469145	0.648007
H	3.919455	1.649979	0.089186
H	4.358653	-0.489204	-0.865222
H	5.707413	0.285770	0.932899
H	5.129093	0.370006	2.593706
H	5.414171	-1.197345	1.837164
H	1.632384	-0.844865	1.884812
H	2.963319	-1.886127	2.361802
H	2.749118	-0.323439	3.138501
H	1.341591	1.479161	1.455454
H	0.211595	-2.927825	-0.659570
H	0.192355	-1.921889	-2.125512
H	-0.068276	3.950682	-0.329390
H	-0.915415	2.554693	-0.955125
H	-0.541767	2.655880	0.772052
H	1.722054	3.342737	-2.209958
H	2.628518	1.839250	-2.036351
H	0.953764	1.811315	-2.582216
H	-3.272425	2.108689	-1.206904
H	-4.522790	0.911508	-1.410093
H	-3.972906	-1.260863	2.292088
H	-3.093875	0.185353	2.706230
H	-3.725158	2.369886	1.150453
H	-5.294506	2.365494	0.373848
H	-5.558445	-0.064693	0.923808
H	-5.373867	0.916578	2.360792

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	1.334624
O1	C14	1.418943
O2	C12	1.203239
O3	C23	1.200039
O4	C24	1.198998
N5	C14	1.421445
N5	C23	1.392716
N5	C24	1.393966
C6	C9	1.511421
C6	C10	1.509752
C6	C8	1.518883
C6	C7	1.491801
C7	H25	1.087916
C7	C11	1.485565
C7	C8	1.524395
C8	H26	1.084059
C8	C12	1.478230
C9	H28	1.091696
C9	H27	1.090716
C9	H29	1.091299
C10	H32	1.091998
C10	H30	1.086063
C10	H31	1.091404
C11	H33	1.085879
C11	C13	1.332496
C13	C16	1.496928
C13	C15	1.498895
C14	H35	1.089499
C14	H34	1.090275
C15	H38	1.090099
C15	H36	1.093313
C15	H37	1.092168
C16	H39	1.092995
C16	H40	1.088233
C16	H41	1.092993
C17	C18	1.333033
C17	C23	1.487503
C17	C19	1.484521
C18	C20	1.484384
C18	C24	1.487529
C19	H42	1.092311
C19	H43	1.094859
C19	C21	1.529601
C20	C22	1.530593
C20	H45	1.095024
C20	H44	1.092365
C21	C22	1.529160
C21	H46	1.094284
C21	H47	1.091105
C22	H49	1.091052
C22	H48	1.094025

Total SCF energy

	Value	Units
Total Energy	-1094.84908603	Eh
Nuclear Repulsion	2220.86006343	Eh
Electronic Energy	-3315.70914946	Eh
One Electron Energy	-5903.32395422	Eh
Two Electron Energy	2587.61480477	Eh
Potential Energy	-2184.94637497	Eh
Kinetic Energy	1090.09728894	Eh
Virial Ratio	2.00435906
Dispersion correction	-0.028476331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.57220	-3.82200	-1.24980
y	17.61961	-16.39762	1.22199
z	9.93487	-8.96959	0.96528
μ [Debye]			5.07536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.84908603	Eh
Final Single Point Energy	-1094.87756236
Nuclear Repulsion	2220.86006343	Eh
Dispersion correction	-0.028476331	Eh

Report data

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