Tetramethrin_1R_CONF24_water

Title:	Tetramethrin_1R_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415047
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_CONF24_water
O	0.601837	1.396283	-1.494238
O	0.230412	-0.804671	-1.314141
O	-2.742995	-0.477854	-2.105549
O	-1.116298	2.835904	0.547863
N	-1.722236	1.327382	-1.086928
C	2.263086	-0.048904	1.096620
C	2.772486	-1.118393	0.185039
C	2.230247	0.157185	-0.412105
C	0.977392	-0.289805	1.851443
C	3.239708	0.821102	1.847766
C	4.215328	-1.452016	0.065797
C	0.938048	0.154489	-1.116574
C	4.756706	-2.110022	-0.962701
C	-0.692924	1.616526	-2.037597
C	6.214460	-2.454220	-0.991372
C	3.971317	-2.555937	-2.157597
C	-3.224067	0.125612	0.185617
C	-2.759814	1.106581	0.960852
C	-4.217141	-0.893430	0.602915
C	-3.168480	1.353295	2.364609
C	-4.349812	-0.877056	2.127036
C	-4.429699	0.546485	2.677507
C	-2.571949	0.224839	-1.142183
C	-1.772345	1.891411	0.183179
H	2.099898	-1.965776	0.079650
H	2.947147	0.879864	-0.787012
H	0.458913	0.650528	2.051625
H	1.197683	-0.752971	2.815075
H	0.288766	-0.950930	1.326833
H	3.542997	0.343961	2.781827
H	2.778089	1.777199	2.100890
H	4.140698	1.034409	1.272903
H	4.860540	-1.162367	0.890149
H	-0.864456	1.021232	-2.933689
H	-0.706011	2.668330	-2.309337
H	6.701986	-2.023245	-1.869587
H	6.359660	-3.535440	-1.058163
H	6.738568	-2.098109	-0.104629
H	4.006751	-3.643665	-2.260059
H	4.404510	-2.148169	-3.074494
H	2.924914	-2.256762	-2.122560
H	-5.179265	-0.677498	0.127411
H	-3.919322	-1.882425	0.246923
H	-2.347718	1.066566	3.030368
H	-3.334131	2.420014	2.532273
H	-5.234619	-1.442014	2.421651
H	-3.489179	-1.387784	2.567740
H	-4.588532	0.522034	3.755950
H	-5.296242	1.052595	2.243551

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	1.340791
O1	C14	1.421321
O2	C12	1.208209
O3	C23	1.204620
O4	C24	1.206424
N5	C24	1.390615
N5	C14	1.430685
N5	C23	1.393078
C6	C7	1.494749
C6	C8	1.523090
C6	C9	1.510232
C6	C10	1.508284
C7	C8	1.509206
C7	C11	1.485704
C7	H25	1.086986
C8	H26	1.084788
C8	C12	1.471755
C9	H27	1.092300
C9	H28	1.091622
C9	H29	1.089269
C10	H32	1.089840
C10	H31	1.091460
C10	H30	1.091841
C11	C13	1.335616
C11	H33	1.086164
C13	C15	1.498112
C13	C16	1.497816
C14	H34	1.089394
C14	H35	1.086419
C15	H38	1.089870
C15	H36	1.093015
C15	H37	1.092969
C16	H40	1.092992
C16	H41	1.088895
C16	H39	1.093118
C17	C19	1.482828
C17	C23	1.482618
C17	C18	1.333724
C18	C20	1.482703
C18	C24	1.481833
C19	C21	1.529972
C19	H42	1.094721
C19	H43	1.092491
C20	C22	1.529549
C20	H44	1.095034
C20	H45	1.092447
C21	C22	1.528355
C21	H47	1.093505
C21	H46	1.090348
C22	H49	1.093326
C22	H48	1.090351

Solvation input


CPCM Dielectric	-0.03855726Eh
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	-1094.86733838	Eh
Nuclear Repulsion	2159.43158592	Eh
Electronic Energy	-3254.29892430	Eh
One Electron Energy	-5781.44070125	Eh
Two Electron Energy	2527.14177695	Eh
Potential Energy	-2184.90675283	Eh
Kinetic Energy	1090.03941446	Eh
Virial Ratio	2.00442913
Dispersion correction	-0.025790255	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.37611	-17.60040	-0.22429
y	-12.20131	12.36207	0.16076
z	13.32031	-11.89543	1.42488
μ [Debye]			3.68906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86733838	Eh
Final Single Point Energy	-1094.89312863
CPCM Dielectric	-0.03855726	Eh
Nuclear Repulsion	2159.43158592	Eh
Dispersion correction	-0.025790255	Eh

Report data

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