Tetramethrin_1R_CONF99_water

Title:	Tetramethrin_1R_CONF99_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408202
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_CONF99_water
O	0.283610	-1.171479	-0.086395
O	1.410347	-1.123689	1.855842
O	-1.423970	0.806819	1.627919
O	-3.097197	-2.202943	-1.332870
N	-1.997220	-0.961576	0.272285
C	2.769416	1.340036	0.421499
C	3.697745	0.176337	0.471951
C	2.293488	-0.021795	-0.073374
C	2.237933	1.913505	1.712017
C	2.944479	2.382560	-0.655334
C	4.869910	0.042562	-0.428100
C	1.319632	-0.811955	0.691854
C	5.554063	-1.088361	-0.621745
C	-0.852870	-1.781516	0.510135
C	6.749169	-1.132970	-1.523429
C	5.195861	-2.389881	0.026145
C	-3.401600	0.864219	0.226002
C	-3.892879	-0.024998	-0.638365
C	-4.012234	2.180102	0.534321
C	-5.125599	0.155415	-1.441601
C	-5.448991	2.207148	0.010679
C	-5.554641	1.622926	-1.397230
C	-2.166709	0.301502	0.822400
C	-2.997995	-1.208044	-0.659830
H	3.832198	-0.242839	1.465246
H	2.196203	-0.101172	-1.149936
H	1.231926	2.315696	1.578044
H	2.879063	2.736575	2.033454
H	2.209664	1.191551	2.524861
H	3.700041	3.113103	-0.359923
H	2.009509	2.921843	-0.815682
H	3.245643	1.956221	-1.611613
H	5.199803	0.937207	-0.947824
H	-0.712057	-1.927961	1.578376
H	-1.013427	-2.749351	0.040721
H	6.978444	-0.157214	-1.951239
H	6.591881	-1.835066	-2.346189
H	7.633888	-1.482985	-0.985364
H	5.996841	-2.724750	0.690495
H	5.077395	-3.172369	-0.727390
H	4.275724	-2.345041	0.606548
H	-3.983848	2.372039	1.608998
H	-3.415427	2.970990	0.069611
H	-4.962099	-0.173221	-2.470271
H	-5.911914	-0.490782	-1.039253
H	-6.088572	1.635508	0.689144
H	-5.820598	3.232453	0.019604
H	-4.923969	2.202016	-2.077717
H	-6.577528	1.714224	-1.764472

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	1.344720
O1	C14	1.421119
O2	C12	1.208419
O3	C23	1.206593
O4	C24	1.205258
N5	C23	1.388063
N5	C14	1.427729
N5	C24	1.389653
C6	C8	1.525120
C6	C7	1.489475
C6	C9	1.508899
C6	C10	1.508997
C7	C8	1.519399
C7	C11	1.483900
C7	H25	1.086472
C8	C12	1.469123
C8	H26	1.083859
C9	H29	1.087535
C9	H28	1.091702
C9	H27	1.091676
C10	H30	1.091712
C10	H32	1.089465
C10	H31	1.091195
C11	H33	1.085971
C11	C13	1.335871
C13	C16	1.497339
C13	C15	1.497766
C14	H35	1.087581
C14	H34	1.087388
C15	H36	1.089811
C15	H38	1.093047
C15	H37	1.092983
C16	H41	1.088821
C16	H39	1.093191
C16	H40	1.092766
C17	C19	1.483065
C17	C23	1.482328
C17	C18	1.333864
C18	C24	1.483535
C18	C20	1.482341
C19	H43	1.094366
C19	H42	1.092051
C19	C21	1.529445
C20	H44	1.092198
C20	H45	1.094416
C20	C22	1.529586
C21	C22	1.527968
C21	H47	1.090606
C21	H46	1.093687
C22	H48	1.093689
C22	H49	1.090642

Solvation input


CPCM Dielectric	-0.03706388Eh
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	-1094.86827358	Eh
Nuclear Repulsion	2079.35635117	Eh
Electronic Energy	-3174.22462475	Eh
One Electron Energy	-5621.21692311	Eh
Two Electron Energy	2446.99229835	Eh
Potential Energy	-2184.91162123	Eh
Kinetic Energy	1090.04334764	Eh
Virial Ratio	2.00442636
Dispersion correction	-0.023073989	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.60955	-19.73863	-1.12908
y	11.36816	-10.12251	1.24565
z	-5.49705	4.25336	-1.24369
μ [Debye]			5.31548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86827358	Eh
Final Single Point Energy	-1094.89134757
CPCM Dielectric	-0.03706388	Eh
Nuclear Repulsion	2079.35635117	Eh
Dispersion correction	-0.023073989	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License