Tetramethrin_1R_CONF151_water

Title:	Tetramethrin_1R_CONF151_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444225
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_CONF151_water
O	0.243177	1.070264	-0.623555
O	1.485620	2.057572	0.959110
O	-1.789474	0.098909	1.688338
O	-2.907575	1.614723	-2.445331
N	-2.055371	1.115399	-0.359012
C	3.787310	0.543689	-0.588407
C	3.474540	-0.149501	0.699505
C	2.346793	0.178136	-0.249183
C	4.257811	1.975480	-0.546771
C	4.409440	-0.255808	-1.705931
C	3.833803	-1.570261	0.942916
C	1.353104	1.199880	0.117265
C	4.977670	-1.970235	1.504232
C	-0.873388	1.909043	-0.347404
C	5.268246	-3.420397	1.740670
C	6.052953	-1.024361	1.943016
C	-3.689723	-0.383921	0.263126
C	-4.015757	0.063736	-0.950321
C	-4.490019	-1.341824	1.063840
C	-5.226265	-0.333003	-1.709254
C	-5.895815	-1.446433	0.470492
C	-5.864904	-1.559054	-1.053159
C	-2.417967	0.257203	0.671465
C	-2.972444	1.020004	-1.398804
H	3.525671	0.497853	1.570857
H	1.946204	-0.648863	-0.825424
H	5.347742	1.995962	-0.487380
H	3.878255	2.527971	0.309523
H	3.969901	2.512548	-1.452423
H	4.229250	0.224795	-2.669061
H	4.019092	-1.271286	-1.762125
H	5.490468	-0.323982	-1.566708
H	3.111106	-2.322943	0.641461
H	-0.948254	2.670204	-1.121775
H	-0.770948	2.399409	0.618163
H	5.446360	-3.616238	2.801214
H	6.175610	-3.727805	1.214719
H	4.452166	-4.063212	1.411465
H	5.848155	0.012562	1.681206
H	7.010691	-1.298521	1.494093
H	6.196281	-1.075548	3.025612
H	-3.994445	-2.317639	1.062307
H	-4.528599	-1.024283	2.108166
H	-5.928303	0.506575	-1.726703
H	-4.972957	-0.535814	-2.752241
H	-6.408537	-2.308720	0.897952
H	-6.472864	-0.563204	0.757698
H	-6.876776	-1.690611	-1.437794
H	-5.302948	-2.452783	-1.337513

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	1.423561
O1	C12	1.340728
O2	C12	1.209090
O3	C23	1.205857
O4	C24	1.205453
N5	C14	1.423759
N5	C23	1.389194
N5	C24	1.389709
C6	C9	1.507690
C6	C10	1.508344
C6	C8	1.524399
C6	C7	1.495679
C7	H25	1.086709
C7	C8	1.509691
C7	C11	1.485556
C8	H26	1.084644
C8	C12	1.471619
C9	H27	1.091740
C9	H29	1.091577
C9	H28	1.087450
C10	H32	1.092086
C10	H30	1.091360
C10	H31	1.089369
C11	H33	1.086138
C11	C13	1.335472
C13	C15	1.497767
C13	C16	1.497813
C14	H35	1.087783
C14	H34	1.088403
C15	H36	1.093084
C15	H37	1.092901
C15	H38	1.089759
C16	H40	1.092684
C16	H41	1.093242
C16	H39	1.088897
C17	C18	1.333847
C17	C19	1.482968
C17	C23	1.481602
C18	C24	1.484617
C18	C20	1.482805
C19	C21	1.529466
C19	H43	1.092217
C19	H42	1.094445
C20	H45	1.092300
C20	C22	1.530203
C20	H44	1.094556
C21	H47	1.093420
C21	H46	1.090479
C21	C22	1.528120
C22	H48	1.090475
C22	H49	1.093345

Solvation input


CPCM Dielectric	-0.03747938Eh
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	-1094.86872293	Eh
Nuclear Repulsion	2040.23400205	Eh
Electronic Energy	-3135.10272498	Eh
One Electron Energy	-5542.75997211	Eh
Two Electron Energy	2407.65724712	Eh
Potential Energy	-2184.90746412	Eh
Kinetic Energy	1090.03874118	Eh
Virial Ratio	2.00443102
Dispersion correction	-0.022456650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.86241	-23.85967	-0.99726
y	-14.92552	13.36596	-1.55955
z	2.21575	-2.82720	-0.61145
μ [Debye]			4.95527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86872293	Eh
Final Single Point Energy	-1094.89117958
CPCM Dielectric	-0.03747938	Eh
Nuclear Repulsion	2040.23400205	Eh
Dispersion correction	-0.022456650	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License