Tetramethrin_RS_CONF23_gas

Title:	Tetramethrin_RS_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464432
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_RS_CONF23_gas
O	1.230541	-1.004220	-0.634738
O	2.742562	-1.993051	-1.942087
O	-1.572961	-0.151951	-2.603772
O	-0.975356	-1.931717	1.537524
N	-1.024693	-1.327432	-0.690850
C	3.764737	-0.175186	0.960298
C	3.140102	1.005835	0.293914
C	3.454130	-0.238224	-0.525192
C	5.231735	-0.091613	1.311146
C	2.975165	-1.001276	1.947469
C	1.776259	1.486747	0.635676
C	2.465536	-1.168247	-1.111900
C	0.983875	2.193452	-0.168981
C	0.218670	-1.879945	-1.103344
C	-0.341282	2.711558	0.301046
C	1.322610	2.510253	-1.592180
C	-2.831937	0.091334	-0.553284
C	-2.648899	-0.418064	0.664548
C	-3.903007	1.046600	-0.929722
C	-3.466218	-0.086556	1.858179
C	-4.940298	1.124617	0.192414
C	-4.284875	1.174317	1.573168
C	-1.770922	-0.431476	-1.454036
C	-1.469715	-1.323364	0.629662
H	3.835368	1.812477	0.071380
H	4.325498	-0.167086	-1.166427
H	5.791357	0.504272	0.589046
H	5.366132	0.367396	2.292573
H	5.683896	-1.084442	1.343216
H	3.089660	-0.585247	2.950450
H	1.910643	-1.054180	1.735206
H	3.356550	-2.023547	1.976521
H	1.430408	1.279939	1.644121
H	0.344982	-2.872433	-0.669468
H	0.230277	-1.958612	-2.190021
H	-0.365566	3.804282	0.279496
H	-1.149858	2.373361	-0.351626
H	-0.571535	2.390206	1.316864
H	2.311912	2.161152	-1.881105
H	0.598391	2.046584	-2.267370
H	1.276798	3.586337	-1.777353
H	-3.459381	2.030199	-1.118315
H	-4.364332	0.747895	-1.873784
H	-4.121762	-0.929335	2.100270
H	-2.822576	0.047485	2.730439
H	-5.576404	1.998695	0.046241
H	-5.596860	0.251398	0.137298
H	-5.044691	1.305590	2.344884
H	-3.628389	2.047915	1.630772

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	1.334092
O1	C14	1.417875
O2	C12	1.202604
O3	C23	1.199673
O4	C24	1.199457
N5	C24	1.393490
N5	C14	1.421750
N5	C23	1.393574
C6	C9	1.510683
C6	C10	1.510085
C6	C8	1.518924
C6	C7	1.492999
C7	H25	1.087928
C7	C11	1.485983
C7	C8	1.522245
C8	H26	1.084216
C8	C12	1.478678
C9	H27	1.090726
C9	H28	1.091765
C9	H29	1.091415
C10	H30	1.091861
C10	H31	1.086767
C10	H32	1.091484
C11	H33	1.085976
C11	C13	1.332208
C13	C16	1.496863
C13	C15	1.498466
C14	H35	1.089583
C14	H34	1.090521
C15	H36	1.093206
C15	H38	1.090032
C15	H37	1.092773
C16	H41	1.092861
C16	H39	1.088149
C16	H40	1.093327
C17	C23	1.486754
C17	C18	1.332706
C17	C19	1.483722
C18	C24	1.487031
C18	C20	1.484137
C19	H43	1.092382
C19	H42	1.095371
C19	C21	1.530114
C20	H45	1.092282
C20	H44	1.094816
C20	C22	1.530108
C21	H46	1.090876
C21	C22	1.529226
C21	H47	1.093903
C22	H49	1.094288
C22	H48	1.090916

Total SCF energy

	Value	Units
Total Energy	-1094.84800471	Eh
Nuclear Repulsion	2226.83110808	Eh
Electronic Energy	-3321.67911279	Eh
One Electron Energy	-5915.22382872	Eh
Two Electron Energy	2593.54471593	Eh
Potential Energy	-2184.95604391	Eh
Kinetic Energy	1090.10803920	Eh
Virial Ratio	2.00434816
Dispersion correction	-0.028939658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.16314	-3.40978	-1.24664
y	17.10838	-15.96599	1.14239
z	10.84280	-9.83238	1.01042
μ [Debye]			5.00683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.84800471	Eh
Final Single Point Energy	-1094.87694437
Nuclear Repulsion	2226.83110808	Eh
Dispersion correction	-0.028939658	Eh

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