Tetramethrin_1R_CONF153_water

Title:	Tetramethrin_1R_CONF153_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407010
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_CONF153_water
O	0.177571	1.063752	0.332180
O	1.724363	1.312120	1.927164
O	-2.789790	2.583439	-0.693554
O	-1.870642	-1.106617	1.788926
N	-2.075891	0.953925	0.776571
C	3.684635	1.087791	-0.516001
C	3.632618	-0.230494	0.192266
C	2.338263	0.443796	-0.220474
C	4.146697	2.299996	0.253950
C	4.083414	1.126953	-1.971063
C	4.013438	-1.497508	-0.467681
C	1.426833	0.979832	0.802302
C	4.956714	-2.350406	-0.056063
C	-0.848278	1.521121	1.212541
C	5.242339	-3.606113	-0.823032
C	5.812809	-2.151440	1.156497
C	-3.942290	0.464272	-0.481992
C	-3.669135	-0.622570	0.241950
C	-5.091874	0.603043	-1.408343
C	-4.451509	-1.881404	0.224508
C	-6.090926	-0.526870	-1.151433
C	-5.396260	-1.876463	-0.978145
C	-2.910123	1.490910	-0.198735
C	-2.452978	-0.358514	1.044389
H	3.847481	-0.167554	1.254136
H	1.840023	0.022587	-1.086689
H	3.649493	3.204829	-0.100897
H	5.219211	2.434883	0.102056
H	3.980854	2.220112	1.325595
H	5.171060	1.110258	-2.065229
H	3.724696	2.044437	-2.440747
H	3.687601	0.287589	-2.541359
H	3.469620	-1.744806	-1.375107
H	-0.913224	2.607583	1.172138
H	-0.656644	1.217127	2.239639
H	6.284264	-3.635463	-1.152214
H	4.607365	-3.704796	-1.703076
H	5.092616	-4.489760	-0.197128
H	5.739733	-3.011046	1.827395
H	5.566683	-1.258793	1.728492
H	6.864668	-2.076510	0.867950
H	-5.565635	1.579271	-1.283103
H	-4.728752	0.573385	-2.440485
H	-3.781282	-2.743483	0.193520
H	-5.013129	-1.969092	1.159831
H	-6.666298	-0.298940	-0.249858
H	-6.804547	-0.575421	-1.974520
H	-4.827595	-2.109576	-1.882536
H	-6.138023	-2.667259	-0.861960

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	1.427091
O1	C12	1.337428
O2	C12	1.210064
O3	C23	1.205382
O4	C24	1.205450
N5	C14	1.420850
N5	C23	1.391229
N5	C24	1.391552
C6	C8	1.521441
C6	C9	1.508564
C6	C10	1.509226
C6	C7	1.497406
C7	H25	1.085217
C7	C11	1.478472
C7	C8	1.516699
C8	H26	1.084430
C8	C12	1.471091
C9	H29	1.087340
C9	H28	1.091583
C9	H27	1.091719
C10	H31	1.091356
C10	H30	1.091842
C10	H32	1.089237
C11	C13	1.336650
C11	H33	1.086424
C13	C16	1.497594
C13	C15	1.498874
C14	H35	1.088148
C14	H34	1.089151
C15	H38	1.093163
C15	H36	1.093083
C15	H37	1.089682
C16	H39	1.092871
C16	H41	1.093289
C16	H40	1.088382
C17	C23	1.483101
C17	C19	1.482878
C17	C18	1.334141
C18	C24	1.480767
C18	C20	1.482254
C19	H43	1.094557
C19	H42	1.092317
C19	C21	1.529971
C20	H44	1.092403
C20	H45	1.094502
C20	C22	1.529364
C21	C22	1.527740
C21	H47	1.090451
C21	H46	1.093546
C22	H48	1.093455
C22	H49	1.090445

Solvation input


CPCM Dielectric	-0.03749014Eh
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	-1094.87055586	Eh
Nuclear Repulsion	2037.55455560	Eh
Electronic Energy	-3132.42511146	Eh
One Electron Energy	-5537.27680461	Eh
Two Electron Energy	2404.85169315	Eh
Potential Energy	-2184.91197651	Eh
Kinetic Energy	1090.04142065	Eh
Virial Ratio	2.00443023
Dispersion correction	-0.021661396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.81715	-22.99120	-1.17406
y	-12.32349	11.28634	-1.03715
z	-10.06598	8.56516	-1.50082
μ [Debye]			5.51432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87055586	Eh
Final Single Point Energy	-1094.89221725
CPCM Dielectric	-0.03749014	Eh
Nuclear Repulsion	2037.5545556	Eh
Dispersion correction	-0.021661396	Eh

Report data

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