Prallethrin_RR_CONF78_octanol

Title:	Prallethrin_RR_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409839
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_CONF78_octanol
O	0.100395	-1.362850	-0.674224
O	0.188142	0.679228	0.231541
O	3.858514	1.057951	-2.235728
C	-2.436247	-0.351678	1.656177
C	-2.774978	0.603929	0.565107
C	-1.857843	-0.563642	0.261153
C	-1.549320	0.107125	2.787263
C	-3.461993	-1.373966	2.082663
C	-4.126550	0.659904	-0.051499
C	-0.438648	-0.317220	-0.039850
C	-4.366752	0.879100	-1.346775
C	1.475256	-1.323490	-1.051345
C	-5.763763	0.932729	-1.885415
C	-3.285129	1.077418	-2.363926
C	1.852757	-0.304562	-2.122134
C	2.422190	-1.063717	0.091352
C	3.386555	-0.200923	-0.259988
C	3.144863	0.297590	-1.616307
C	2.267793	-1.757237	1.392545
C	4.543091	0.252010	0.580093
C	4.102686	0.997642	1.753576
C	3.714792	1.590094	2.724863
H	-2.255634	1.557861	0.628962
H	-2.295905	-1.388044	-0.290173
H	-0.864407	0.902022	2.500394
H	-0.959438	-0.721394	3.185427
H	-2.165521	0.489491	3.603786
H	-4.072227	-1.728767	1.251835
H	-4.134827	-0.955126	2.834170
H	-2.974232	-2.243325	2.527697
H	-4.973608	0.534416	0.617723
H	1.654999	-2.337585	-1.416358
H	1.109219	0.486050	-2.239014
H	1.995464	-0.756896	-3.104000
H	-6.511061	0.747395	-1.113781
H	-5.975874	1.907165	-2.333391
H	-5.906030	0.192744	-2.677642
H	-3.278231	0.256891	-3.086927
H	-3.461645	1.990118	-2.938860
H	-2.289311	1.148004	-1.929904
H	3.228603	-1.920098	1.880401
H	1.768558	-2.719550	1.279869
H	1.661205	-1.153759	2.073270
H	5.136920	-0.607337	0.905151
H	5.212345	0.876173	-0.016711
H	3.375461	2.134506	3.577344

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	1.426188
O1	C10	1.336540
O2	C10	1.208068
O3	C18	1.212901
C4	C7	1.508806
C4	C8	1.509675
C4	C6	1.524983
C4	C5	1.489415
C5	C9	1.486635
C5	H23	1.088017
C5	C6	1.515502
C6	H24	1.084204
C6	C10	1.471544
C7	H25	1.087778
C7	H27	1.092070
C7	H26	1.092218
C8	H30	1.091674
C8	H29	1.092197
C8	H28	1.090204
C9	C11	1.335471
C9	H31	1.086790
C11	C13	1.498215
C11	C14	1.497943
C12	C15	1.525552
C12	C16	1.506626
C12	H32	1.092671
C13	H36	1.093252
C13	H35	1.090056
C13	H37	1.093362
C14	H39	1.093036
C14	H40	1.088582
C14	H38	1.093637
C15	H33	1.091594
C15	C18	1.512609
C15	H34	1.090428
C16	C19	1.482536
C16	C17	1.340840
C17	C18	1.465105
C17	C20	1.499487
C19	H41	1.089809
C19	H43	1.093399
C19	H42	1.089944
C20	C21	1.458419
C20	H45	1.092545
C20	H44	1.093971
C21	C22	1.202023
C22	H46	1.066890

Solvation input


CPCM Dielectric	-0.03353370Eh
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	-964.16949631	Eh
Nuclear Repulsion	1811.35759438	Eh
Electronic Energy	-2775.52709069	Eh
One Electron Energy	-4908.02352766	Eh
Two Electron Energy	2132.49643697	Eh
Potential Energy	-1923.93924098	Eh
Kinetic Energy	959.76974467	Eh
Virial Ratio	2.00458417
Dispersion correction	-0.023553545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.34439	23.64875	-1.69564
y	-3.42549	1.10405	-2.32144
z	5.26310	-4.59060	0.67250
μ [Debye]			7.50434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16949631	Eh
Final Single Point Energy	-964.19304985
CPCM Dielectric	-0.0335337	Eh
Nuclear Repulsion	1811.35759438	Eh
Dispersion correction	-0.023553545	Eh

Report data

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