Prallethrin_RS_CONF101_water

Title:	Prallethrin_RS_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445673
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RS_CONF101_water
O	-0.605345	0.071757	1.099831
O	-1.566438	-0.917572	2.849135
O	3.067919	-2.075566	0.129352
C	-3.280708	0.358042	-0.205670
C	-2.809277	-1.008724	-0.579961
C	-2.850195	-0.603104	0.891343
C	-2.487371	1.596419	-0.551128
C	-4.771909	0.599143	-0.255752
C	-1.525552	-1.298587	-1.272203
C	-1.634813	-0.495032	1.714155
C	-1.221655	-0.936512	-2.520541
C	0.679384	0.048421	1.733016
C	0.095931	-1.305865	-3.132368
C	-2.134082	-0.148376	-3.407333
C	1.334563	-1.325731	1.656252
C	1.547490	0.940603	0.880343
C	2.500544	0.244014	0.245192
C	2.399276	-1.176153	0.597935
C	1.288734	2.396979	0.814549
C	3.532207	0.764755	-0.710629
C	4.406487	1.757134	-0.098253
C	5.105625	2.586284	0.420072
H	-3.605746	-1.709840	-0.820111
H	-3.662683	-1.036358	1.462461
H	-2.514855	2.319038	0.266590
H	-1.448638	1.402712	-0.801334
H	-2.942784	2.077172	-1.418621
H	-5.074708	0.895260	-1.262205
H	-5.340159	-0.291704	0.014443
H	-5.061644	1.400026	0.427144
H	-0.803493	-1.904026	-0.731403
H	0.601262	0.430957	2.752962
H	0.645620	-2.136325	1.416991
H	1.817458	-1.582894	2.601580
H	0.630269	-0.413800	-3.469371
H	0.740924	-1.837942	-2.432595
H	-0.039991	-1.934499	-4.015739
H	-1.687250	0.813502	-3.670324
H	-2.296856	-0.678043	-4.349609
H	-3.108612	0.042096	-2.961786
H	0.225503	2.603384	0.685581
H	1.833815	2.883171	0.008543
H	1.585661	2.866374	1.755950
H	4.135822	-0.064581	-1.085924
H	3.046339	1.205283	-1.585540
H	5.731297	3.319734	0.877016

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	C10	1.326065
O1	C12	1.432479
O2	C10	1.213011
O3	C18	1.214742
C4	C7	1.510729
C4	C8	1.511396
C4	C5	1.493449
C4	C6	1.520717
C5	C6	1.526741
C5	C9	1.487000
C5	H23	1.087933
C6	C10	1.471684
C6	H24	1.083523
C7	H25	1.091603
C7	H27	1.091361
C7	H26	1.085860
C8	H30	1.091653
C8	H28	1.091934
C8	H29	1.090652
C9	C11	1.334841
C9	H31	1.086458
C11	C14	1.496690
C11	C13	1.498929
C12	H32	1.092120
C12	C15	1.524285
C12	C16	1.508857
C13	H37	1.092703
C13	H36	1.090323
C13	H35	1.093100
C14	H38	1.092718
C14	H40	1.088348
C14	H39	1.093127
C15	C18	1.508649
C15	H34	1.092230
C15	H33	1.090390
C16	C19	1.480647
C16	C17	1.340509
C17	C18	1.466819
C17	C20	1.499698
C19	H41	1.090732
C19	H43	1.093038
C19	H42	1.087723
C20	C21	1.457459
C20	H45	1.093436
C20	H44	1.092243
C21	C22	1.202058
C22	H46	1.066870

Solvation input


CPCM Dielectric	-0.03982798Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-964.15580566	Eh
Nuclear Repulsion	1865.80964443	Eh
Electronic Energy	-2829.96545010	Eh
One Electron Energy	-5016.03123331	Eh
Two Electron Energy	2186.06578321	Eh
Potential Energy	-1923.93541267	Eh
Kinetic Energy	959.77960701	Eh
Virial Ratio	2.00455959
Dispersion correction	-0.026237416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.53249	14.26783	-1.26465
y	8.24304	-6.07015	2.17289
z	-15.51815	14.49802	-1.02013
μ [Debye]			6.89641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.15580566	Eh
Final Single Point Energy	-964.18204308
CPCM Dielectric	-0.03982798	Eh
Nuclear Repulsion	1865.80964443	Eh
Dispersion correction	-0.026237416	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License