Tetramethrin_1R_CONF54_water

Title:	Tetramethrin_1R_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404085
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_CONF54_water
O	0.448218	1.747347	-0.226568
O	1.532060	1.697884	1.741200
O	-2.951316	2.095585	-1.560174
O	-1.041132	-0.257456	1.823850
N	-1.780558	1.239308	0.236165
C	4.038028	1.197993	-0.088986
C	3.560048	-0.089495	0.481814
C	2.568390	0.817596	-0.226083
C	4.465437	2.306869	0.839628
C	4.817566	1.176692	-1.381610
C	3.916289	-1.401893	-0.117468
C	1.503727	1.457699	0.557289
C	3.080528	-2.432939	-0.264994
C	-0.752779	2.222275	0.365201
C	3.535473	-3.721939	-0.877627
C	1.640345	-2.396941	0.146070
C	-3.526970	-0.034831	-0.562009
C	-2.967589	-0.725855	0.432817
C	-4.706509	-0.473695	-1.346657
C	-3.437724	-2.042064	0.929851
C	-4.966522	-1.959050	-1.087527
C	-4.846081	-2.309872	0.395719
C	-2.769565	1.228345	-0.742634
C	-1.817881	0.050250	0.953475
H	3.452898	-0.086617	1.564276
H	2.268749	0.511222	-1.221671
H	5.542620	2.243099	1.007187
H	3.983653	2.263261	1.813818
H	4.260697	3.286534	0.402485
H	4.481123	0.393555	-2.060541
H	5.878905	1.013989	-1.184772
H	4.721006	2.130878	-1.902269
H	4.947515	-1.521546	-0.439226
H	-1.057783	3.116034	-0.173400
H	-0.611255	2.476698	1.412612
H	3.424813	-4.550344	-0.173447
H	4.578073	-3.682591	-1.192428
H	2.927486	-3.975313	-1.749795
H	0.987094	-2.411710	-0.731202
H	1.381588	-1.523103	0.740148
H	1.387493	-3.284568	0.730932
H	-5.574573	0.127054	-1.055031
H	-4.550439	-0.282191	-2.411227
H	-2.742763	-2.821084	0.598510
H	-3.419588	-2.066356	2.022211
H	-5.957586	-2.224521	-1.456608
H	-4.247982	-2.554471	-1.657911
H	-5.105041	-3.356806	0.555818
H	-5.565448	-1.716794	0.967619

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	1.420613
O1	C12	1.346264
O2	C12	1.208361
O3	C23	1.205616
O4	C24	1.206472
N5	C24	1.389167
N5	C14	1.428007
N5	C23	1.391511
C6	C8	1.524248
C6	C10	1.509639
C6	C9	1.508180
C6	C7	1.487247
C7	H25	1.087756
C7	C11	1.486080
C7	C8	1.518986
C8	H26	1.083903
C8	C12	1.468643
C9	H29	1.092134
C9	H28	1.087687
C9	H27	1.092001
C10	H32	1.091275
C10	H31	1.091631
C10	H30	1.089699
C11	C13	1.335409
C11	H33	1.086863
C13	C15	1.497937
C13	C16	1.498131
C14	H34	1.087163
C14	H35	1.087120
C15	H36	1.092872
C15	H38	1.092943
C15	H37	1.089799
C16	H40	1.087877
C16	H41	1.092648
C16	H39	1.093874
C17	C23	1.483880
C17	C18	1.334204
C17	C19	1.483100
C18	C20	1.483400
C18	C24	1.481638
C19	H43	1.092859
C19	C21	1.530044
C19	H42	1.095208
C20	H45	1.092781
C20	H44	1.095276
C20	C22	1.529865
C21	H46	1.090369
C21	C22	1.528921
C21	H47	1.093693
C22	H49	1.093755
C22	H48	1.090304

Solvation input


CPCM Dielectric	-0.03844993Eh
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	-1094.86819621	Eh
Nuclear Repulsion	2119.12522690	Eh
Electronic Energy	-3213.99342311	Eh
One Electron Energy	-5700.68830704	Eh
Two Electron Energy	2486.69488393	Eh
Potential Energy	-2184.89366643	Eh
Kinetic Energy	1090.02547022	Eh
Virial Ratio	2.00444276
Dispersion correction	-0.024166921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.51166	-15.63366	-1.12200
y	-17.09659	15.55467	-1.54193
z	-5.71569	4.53192	-1.18377
μ [Debye]			5.70503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86819621	Eh
Final Single Point Energy	-1094.89236313
CPCM Dielectric	-0.03844993	Eh
Nuclear Repulsion	2119.1252269	Eh
Dispersion correction	-0.024166921	Eh

Report data

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