Tetramethrin_RR_CONF18_gas

Title:	Tetramethrin_RR_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406931
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_CONF18_gas
O	-0.524093	1.734174	1.459969
O	-0.286339	-0.490730	1.370525
O	1.501193	2.666590	-0.661429
O	2.622787	-0.273481	2.630113
N	1.810216	1.383197	1.233554
C	-2.292555	0.080521	-1.033785
C	-2.920493	-0.733718	0.061872
C	-2.215709	0.546762	0.410707
C	-1.060400	-0.448591	-1.726197
C	-3.185072	0.888571	-1.942385
C	-4.390175	-0.836116	0.230818
C	-0.926267	0.497815	1.131678
C	-5.137188	-1.877918	-0.137772
C	0.755569	1.895926	2.046997
C	-6.615250	-1.904761	0.108644
C	-4.585540	-3.095162	-0.815022
C	2.994939	0.764334	-0.638733
C	3.304555	-0.110684	0.316819
C	3.535172	0.748175	-2.020875
C	4.231517	-1.258003	0.153692
C	4.734432	-0.199312	-2.093802
C	4.476941	-1.502478	-1.336629
C	2.019837	1.745437	-0.093088
C	2.565796	0.250695	1.555616
H	-2.359366	-1.623217	0.332769
H	-2.829787	1.411069	0.641865
H	-0.432490	0.372407	-2.080776
H	-0.454326	-1.085270	-1.084964
H	-1.351485	-1.038979	-2.597202
H	-4.051769	1.296502	-1.423771
H	-2.633170	1.722154	-2.379658
H	-3.559010	0.267811	-2.758805
H	-4.887471	0.004904	0.705703
H	0.818917	1.402027	3.017768
H	0.858257	2.970963	2.176281
H	-6.968785	-0.992677	0.587820
H	-7.168632	-2.031146	-0.825343
H	-6.889865	-2.746971	0.748850
H	-5.067471	-3.243929	-1.784860
H	-3.512656	-3.040911	-0.987014
H	-4.787792	-3.994857	-0.228546
H	2.746534	0.429720	-2.710742
H	3.810573	1.757626	-2.334362
H	5.171741	-1.043775	0.672183
H	3.821133	-2.146456	0.638315
H	4.975578	-0.410846	-3.136647
H	5.611099	0.296952	-1.667406
H	5.319172	-2.183788	-1.466049
H	3.603876	-2.003191	-1.765378

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	1.340933
O1	C14	1.417145
O2	C12	1.201573
O3	C23	1.200219
O4	C24	1.196893
N5	C23	1.391092
N5	C14	1.427186
N5	C24	1.398995
C6	C7	1.502583
C6	C8	1.519817
C6	C10	1.508339
C6	C9	1.509172
C7	C8	1.502676
C7	C11	1.482900
C7	H25	1.086028
C8	C12	1.478126
C8	H26	1.085151
C9	H28	1.088056
C9	H29	1.091759
C9	H27	1.092719
C10	H31	1.091176
C10	H30	1.089280
C10	H32	1.091657
C11	C13	1.333881
C11	H33	1.086340
C13	C15	1.498702
C13	C16	1.498221
C14	H35	1.087641
C14	H34	1.091030
C15	H36	1.089263
C15	H38	1.092975
C15	H37	1.092949
C16	H40	1.087936
C16	H39	1.093149
C16	H41	1.092845
C17	C23	1.486982
C17	C19	1.484058
C17	C18	1.332140
C18	C24	1.486936
C18	C20	1.483984
C19	H42	1.095116
C19	H43	1.092296
C19	C21	1.530122
C20	C22	1.530052
C20	H44	1.094873
C20	H45	1.092073
C21	H47	1.093909
C21	H46	1.091065
C21	C22	1.529004
C22	H49	1.093975
C22	H48	1.091002

Total SCF energy

	Value	Units
Total Energy	-1094.85164672	Eh
Nuclear Repulsion	2141.39548454	Eh
Electronic Energy	-3236.24713126	Eh
One Electron Energy	-5744.84170243	Eh
Two Electron Energy	2508.59457118	Eh
Potential Energy	-2184.95299624	Eh
Kinetic Energy	1090.10134952	Eh
Virial Ratio	2.00435767
Dispersion correction	-0.025082152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.00907	19.16075	0.15168
y	-15.13171	14.83511	-0.29661
z	-18.71679	17.67317	-1.04362
μ [Debye]			2.78454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85164672	Eh
Final Single Point Energy	-1094.87672887
Nuclear Repulsion	2141.39548454	Eh
Dispersion correction	-0.025082152	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License