Prallethrin_RR_CONF98_water

Title:	Prallethrin_RR_CONF98_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445761
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_RR_CONF98_water
O	0.073485	-0.633370	-0.136040
O	-0.215772	-2.333490	1.290269
O	3.935991	0.513206	-2.438182
C	-2.511336	0.427006	1.232907
C	-2.775316	-0.036314	-0.169003
C	-2.068628	-0.962035	0.797569
C	-1.512102	1.537392	1.446009
C	-3.646989	0.466532	2.225668
C	-4.133892	-0.396621	-0.631848
C	-0.659694	-1.381446	0.686164
C	-4.812902	0.196486	-1.618763
C	1.463751	-0.922083	-0.304941
C	-6.190226	-0.265007	-1.988472
C	-4.306791	1.353076	-2.425682
C	1.898679	-0.603061	-1.727730
C	2.318631	-0.038890	0.571342
C	3.284109	0.562237	-0.140332
C	3.159002	0.207018	-1.555583
C	2.108035	0.036275	2.035150
C	4.382082	1.444542	0.373196
C	5.441203	0.680136	1.021424
C	6.306171	0.050829	1.570013
H	-2.135003	0.426567	-0.912008
H	-2.677974	-1.759947	1.208885
H	-1.010508	1.436162	2.410448
H	-2.035124	2.495674	1.450298
H	-0.751190	1.589439	0.670673
H	-3.259684	0.457147	3.246203
H	-4.329982	-0.376035	2.124976
H	-4.227913	1.382723	2.101589
H	-4.616646	-1.215544	-0.105897
H	1.657462	-1.969095	-0.062428
H	1.155144	0.011249	-2.241559
H	2.072156	-1.489682	-2.336938
H	-6.517682	-1.112554	-1.386610
H	-6.919419	0.539825	-1.863932
H	-6.234960	-0.560087	-3.040077
H	-4.291616	1.105123	-3.489810
H	-4.978224	2.209235	-2.321483
H	-3.308776	1.683384	-2.144491
H	2.215006	-0.953671	2.483438
H	1.100492	0.383459	2.271942
H	2.814965	0.707425	2.518178
H	4.807876	2.021539	-0.450512
H	3.981390	2.173505	1.081414
H	7.065375	-0.527281	2.047255

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	1.429938
O1	C10	1.331611
O2	C10	1.211774
O3	C18	1.215090
C4	C7	1.508920
C4	C8	1.508922
C4	C5	1.499901
C4	C6	1.521494
C5	C9	1.479789
C5	C6	1.513482
C5	H23	1.084581
C6	H24	1.084964
C6	C10	1.474250
C7	H27	1.087585
C7	H26	1.091730
C7	H25	1.091781
C8	H28	1.091597
C8	H30	1.091913
C8	H29	1.089283
C9	H31	1.086421
C9	C11	1.336724
C11	C13	1.498894
C11	C14	1.498321
C12	H32	1.092049
C12	C15	1.521600
C12	C16	1.509544
C13	H37	1.093136
C13	H35	1.089863
C13	H36	1.093155
C14	H40	1.088212
C14	H38	1.092739
C14	H39	1.093018
C15	H34	1.089645
C15	H33	1.092813
C15	C18	1.508071
C16	C19	1.480788
C16	C17	1.341634
C17	C18	1.464503
C17	C20	1.499239
C19	H43	1.087892
C19	H42	1.091673
C19	H41	1.091970
C20	C21	1.458168
C20	H44	1.092118
C20	H45	1.092481
C21	C22	1.202143
C22	H46	1.066940

Solvation input


CPCM Dielectric	-0.04089038Eh
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	-964.16148338	Eh
Nuclear Repulsion	1767.74704452	Eh
Electronic Energy	-2731.90852789	Eh
One Electron Energy	-4819.61159038	Eh
Two Electron Energy	2087.70306249	Eh
Potential Energy	-1923.92463775	Eh
Kinetic Energy	959.76315437	Eh
Virial Ratio	2.00458272
Dispersion correction	-0.022404549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.70765	26.66769	-2.03996
y	8.25440	-7.24601	1.00839
z	3.07479	-2.12354	0.95125
μ [Debye]			6.26910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16148338	Eh
Final Single Point Energy	-964.18388792
CPCM Dielectric	-0.04089038	Eh
Nuclear Repulsion	1767.74704452	Eh
Dispersion correction	-0.022404549	Eh

Report data

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