Tetramethrin_RS_CONF4_water

Title:	Tetramethrin_RS_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443754
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_CONF4_water
O	1.235284	-1.816780	-1.102126
O	1.322652	-1.342462	1.079558
O	-1.121911	-0.470090	-2.652967
O	-1.568581	-2.164865	1.543983
N	-1.073570	-1.594140	-0.642633
C	4.074094	-0.045116	0.565039
C	3.114402	0.962528	0.035632
C	3.011377	-0.509863	-0.407110
C	5.468404	-0.025217	-0.018618
C	4.066445	-0.451166	2.018493
C	2.054917	1.588245	0.862712
C	1.807418	-1.254434	-0.023093
C	0.982289	2.206639	0.359404
C	-0.000566	-2.493895	-0.931152
C	-0.029060	2.865488	1.245054
C	0.711350	2.308913	-1.111103
C	-2.526919	0.190371	-0.791032
C	-2.655429	-0.314342	0.436815
C	-3.287099	1.348440	-1.320554
C	-3.598824	0.178522	1.468797
C	-3.987346	2.069269	-0.167259
C	-4.634830	1.090297	0.811093
C	-1.512363	-0.609574	-1.519974
C	-1.724834	-1.459576	0.579649
H	3.496917	1.591061	-0.763319
H	3.349740	-0.705711	-1.417664
H	5.936522	-1.008387	0.056856
H	5.466462	0.264615	-1.070021
H	6.097032	0.685206	0.521172
H	4.400529	-1.484133	2.129339
H	4.769319	0.178229	2.567229
H	3.100943	-0.361538	2.506717
H	2.178576	1.564599	1.940985
H	0.051667	-3.245372	-0.144252
H	-0.177739	-2.995802	-1.878990
H	-0.142816	3.923319	0.992129
H	-1.015772	2.410274	1.112835
H	0.237533	2.796433	2.299697
H	-0.352609	2.178221	-1.320786
H	0.973749	3.305008	-1.482049
H	1.264725	1.579614	-1.702735
H	-2.620521	2.028276	-1.856625
H	-4.015501	0.996079	-2.057968
H	-4.079628	-0.660899	1.976092
H	-3.039886	0.718647	2.239825
H	-3.256689	2.682456	0.368224
H	-4.737404	2.752522	-0.566748
H	-5.366511	0.475930	0.278765
H	-5.183050	1.635388	1.580146

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	1.419522
O1	C12	1.344575
O2	C12	1.207719
O3	C23	1.206475
O4	C24	1.204902
N5	C14	1.429734
N5	C23	1.389833
N5	C24	1.391483
C6	C10	1.509127
C6	C8	1.513417
C6	C9	1.511672
C6	C7	1.488834
C7	C11	1.482596
C7	H25	1.086137
C7	C8	1.540964
C8	H26	1.083543
C8	C12	1.466756
C9	H27	1.091537
C9	H28	1.090621
C9	H29	1.091443
C10	H31	1.091458
C10	H30	1.091293
C10	H32	1.085629
C11	H33	1.085598
C11	C13	1.336511
C13	C16	1.498752
C13	C15	1.497092
C14	H34	1.089338
C14	H35	1.087059
C15	H37	1.094670
C15	H36	1.093580
C15	H38	1.090006
C16	H41	1.090013
C16	H40	1.094833
C16	H39	1.092271
C17	C18	1.333738
C17	C23	1.483439
C17	C19	1.483034
C18	C24	1.482555
C18	C20	1.482530
C19	H43	1.094764
C19	H42	1.092646
C19	C21	1.529716
C20	H45	1.094820
C20	H44	1.092313
C20	C22	1.528796
C21	H46	1.093892
C21	H47	1.090419
C21	C22	1.528003
C22	H49	1.090464
C22	H48	1.093699

Solvation input


CPCM Dielectric	-0.04279145Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1094.86664915	Eh
Nuclear Repulsion	2238.88797980	Eh
Electronic Energy	-3333.75462895	Eh
One Electron Energy	-5940.57599880	Eh
Two Electron Energy	2606.82136985	Eh
Potential Energy	-2184.90618473	Eh
Kinetic Energy	1090.03953558	Eh
Virial Ratio	2.00442838
Dispersion correction	-0.028820757	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.43054	-7.13781	-0.70727
y	20.01493	-18.53866	1.47627
z	5.58695	-6.22346	-0.63651
μ [Debye]			4.46427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86664915	Eh
Final Single Point Energy	-1094.8954699
CPCM Dielectric	-0.04279145	Eh
Nuclear Repulsion	2238.8879798	Eh
Dispersion correction	-0.028820757	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License