Prallethrin_RR_CONF46_octanol

Title:	Prallethrin_RR_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416671
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_CONF46_octanol
O	0.326849	-1.106505	-0.192819
O	-0.654750	-0.702679	1.780299
O	4.874630	-1.482444	-1.039709
C	-3.213471	-1.782631	0.318572
C	-3.217833	-0.292682	0.336814
C	-1.986485	-1.034159	-0.178570
C	-3.177900	-2.524642	1.632411
C	-3.990517	-2.519116	-0.746828
C	-4.023658	0.543269	-0.580133
C	-0.739322	-0.933681	0.597041
C	-4.030840	1.880081	-0.583506
C	1.636260	-0.952554	0.357090
C	-4.914314	2.651392	-1.515631
C	-3.186939	2.720719	0.326564
C	2.608805	-1.929030	-0.288340
C	2.190947	0.415531	0.041682
C	3.420078	0.332316	-0.488285
C	3.798489	-1.075173	-0.659336
C	1.429708	1.643654	0.369323
C	4.338378	1.461493	-0.854383
C	4.765075	2.229608	0.309093
C	5.093122	2.871532	1.270849
H	-3.065722	0.130803	1.324606
H	-1.849469	-1.047151	-1.253851
H	-2.715793	-1.955311	2.435300
H	-2.638792	-3.469237	1.533771
H	-4.196565	-2.761379	1.945845
H	-3.611367	-3.536762	-0.857388
H	-3.931615	-2.043760	-1.725566
H	-5.045173	-2.589712	-0.472401
H	-4.663292	0.028273	-1.290528
H	1.604795	-1.089690	1.440315
H	2.188454	-2.362436	-1.199620
H	2.897437	-2.752316	0.364989
H	-5.538910	2.000949	-2.127876
H	-5.572819	3.327290	-0.962940
H	-4.322257	3.280513	-2.185800
H	-3.796035	3.182183	1.109375
H	-2.387042	2.165150	0.814112
H	-2.726262	3.541577	-0.227960
H	0.465872	1.654888	-0.145081
H	1.964093	2.549887	0.092068
H	1.217130	1.687426	1.439899
H	5.218385	1.065698	-1.366755
H	3.848383	2.131234	-1.566392
H	5.399522	3.425526	2.129732

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	1.338084
O1	C12	1.428516
O2	C10	1.208559
O3	C18	1.211872
C4	C7	1.509311
C4	C5	1.490067
C4	C6	1.520807
C4	C8	1.510393
C5	C6	1.526967
C5	C9	1.479513
C5	H23	1.085454
C6	H24	1.084053
C6	C10	1.472102
C7	H25	1.087341
C7	H26	1.092075
C7	H27	1.091771
C8	H29	1.089661
C8	H30	1.092059
C8	H28	1.091596
C9	H31	1.085824
C9	C11	1.336836
C11	C13	1.498100
C11	C14	1.499023
C12	C16	1.509575
C12	H32	1.092324
C12	C15	1.521818
C13	H37	1.093367
C13	H36	1.093588
C13	H35	1.089973
C14	H38	1.093956
C14	H40	1.092487
C14	H39	1.089126
C15	H33	1.093145
C15	C18	1.510648
C15	H34	1.089930
C16	C19	1.481594
C16	C17	1.341101
C17	C18	1.467474
C17	C20	1.500781
C19	H43	1.092355
C19	H42	1.087978
C19	H41	1.092574
C20	C21	1.457994
C20	H45	1.093437
C20	H44	1.092516
C21	C22	1.201938
C22	H46	1.066991

Solvation input


CPCM Dielectric	-0.03046074Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-964.17284602	Eh
Nuclear Repulsion	1758.18156185	Eh
Electronic Energy	-2722.35440787	Eh
One Electron Energy	-4800.90735910	Eh
Two Electron Energy	2078.55295123	Eh
Potential Energy	-1923.92898249	Eh
Kinetic Energy	959.75613647	Eh
Virial Ratio	2.00460191
Dispersion correction	-0.021591381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.46735	27.29897	-2.16838
y	6.22443	-5.47745	0.74699
z	-0.99608	0.55479	-0.44129
μ [Debye]			5.93639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17284602	Eh
Final Single Point Energy	-964.1944374
CPCM Dielectric	-0.03046074	Eh
Nuclear Repulsion	1758.18156185	Eh
Dispersion correction	-0.021591381	Eh

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