Tetramethrin_1R_CONF145_water

Title:	Tetramethrin_1R_CONF145_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407014
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_1R_CONF145_water
O	0.202300	1.364917	0.068824
O	1.491106	1.135782	1.890992
O	-3.087026	2.643846	-0.946631
O	-1.593201	-0.806159	1.601325
N	-2.067395	1.151823	0.487930
C	3.715857	0.909524	-0.343714
C	3.440398	-0.421500	0.282667
C	2.285071	0.395650	-0.241281
C	4.194025	2.041064	0.530484
C	4.297791	0.941406	-1.734383
C	3.793428	-1.698614	-0.388057
C	1.323571	0.985948	0.703945
C	4.926577	-2.373069	-0.176424
C	-0.888240	1.874485	0.828116
C	5.205708	-3.669024	-0.873471
C	6.002441	-1.904340	0.754378
C	-4.017789	0.448828	-0.514060
C	-3.583261	-0.563993	0.237764
C	-5.258360	0.436404	-1.326955
C	-4.274939	-1.865302	0.401229
C	-5.774902	-0.998630	-1.447523
C	-5.709410	-1.745773	-0.115794
C	-3.051549	1.569575	-0.400645
C	-2.309806	-0.158815	0.878596
H	3.527557	-0.425251	1.365614
H	1.849851	0.075922	-1.181967
H	3.850594	3.005261	0.151109
H	5.285502	2.061193	0.532860
H	3.871206	1.950599	1.565390
H	4.112460	1.906724	-2.208782
H	3.882308	0.168738	-2.380213
H	5.378983	0.792975	-1.693760
H	3.073079	-2.101723	-1.094153
H	-1.030491	2.922685	0.574032
H	-0.700943	1.795489	1.896235
H	4.394513	-3.960067	-1.540442
H	5.356562	-4.476966	-0.152860
H	6.124101	-3.606430	-1.462639
H	5.786285	-0.941758	1.215356
H	6.953101	-1.811969	0.223102
H	6.168148	-2.631030	1.554096
H	-6.005975	1.079347	-0.851849
H	-5.072287	0.868752	-2.312590
H	-3.726630	-2.636038	-0.149723
H	-4.260210	-2.174942	1.448563
H	-6.799779	-0.985985	-1.819269
H	-5.177458	-1.533542	-2.190583
H	-6.142730	-2.740605	-0.223193
H	-6.315062	-1.217938	0.626007

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	1.423187
O1	C12	1.343222
O2	C12	1.208139
O3	C23	1.205578
O4	C24	1.206198
N5	C14	1.424210
N5	C23	1.390195
N5	C24	1.388940
C6	C7	1.496615
C6	C8	1.523715
C6	C9	1.507730
C6	C10	1.507854
C7	C8	1.508985
C7	H25	1.086455
C7	C11	1.485100
C8	H26	1.084681
C8	C12	1.471865
C9	H29	1.087854
C9	H28	1.091665
C9	H27	1.091580
C10	H30	1.091440
C10	H32	1.092089
C10	H31	1.089375
C11	C13	1.335554
C11	H33	1.086265
C13	C15	1.497761
C13	C16	1.497859
C14	H35	1.087290
C14	H34	1.087896
C15	H37	1.093072
C15	H38	1.092924
C15	H36	1.089768
C16	H40	1.092951
C16	H41	1.093200
C16	H39	1.088939
C17	C19	1.483229
C17	C23	1.484101
C17	C18	1.334114
C18	C24	1.482067
C18	C20	1.482749
C19	H42	1.094545
C19	H43	1.092257
C19	C21	1.529926
C20	H45	1.092246
C20	C22	1.529479
C20	H44	1.094635
C21	C22	1.528402
C21	H46	1.090288
C21	H47	1.093256
C22	H48	1.090409
C22	H49	1.093477

Solvation input


CPCM Dielectric	-0.03799661Eh
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	-1094.86877385	Eh
Nuclear Repulsion	2047.60716651	Eh
Electronic Energy	-3142.47594037	Eh
One Electron Energy	-5557.58313597	Eh
Two Electron Energy	2415.10719561	Eh
Potential Energy	-2184.90806937	Eh
Kinetic Energy	1090.03929552	Eh
Virial Ratio	2.00443055
Dispersion correction	-0.022520412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.84238	-23.81152	-0.96914
y	-13.72700	12.75329	-0.97372
z	-7.92996	6.56967	-1.36030
μ [Debye]			4.91413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86877385	Eh
Final Single Point Energy	-1094.89129427
CPCM Dielectric	-0.03799661	Eh
Nuclear Repulsion	2047.60716651	Eh
Dispersion correction	-0.022520412	Eh

Report data

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