Prallethrin_RR_CONF12_octanol

Title:	Prallethrin_RR_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445827
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_CONF12_octanol
O	0.320765	-1.033491	-0.080881
O	-0.759655	-1.207422	1.874875
O	4.809969	-1.361764	-1.042039
C	-3.240065	-1.727181	0.017927
C	-3.242450	-0.309528	0.471777
C	-1.983967	-0.883199	-0.155151
C	-3.286777	-2.831471	1.044937
C	-3.948415	-2.085153	-1.266775
C	-4.000857	0.753143	-0.239182
C	-0.782101	-1.066722	0.674853
C	-3.566826	2.001083	-0.434218
C	1.606227	-1.169103	0.531000
C	-4.395205	3.014080	-1.162882
C	-2.229189	2.488613	0.032353
C	2.543378	-1.939148	-0.388761
C	2.251914	0.184019	0.702165
C	3.466659	0.225453	0.136033
C	3.765063	-1.058389	-0.508251
C	1.567616	1.272369	1.439043
C	4.428949	1.375977	0.125253
C	3.923238	2.513420	-0.633804
C	3.491865	3.448293	-1.253893
H	-3.170926	-0.185530	1.550308
H	-1.780823	-0.577161	-1.175150
H	-2.746122	-3.714409	0.697583
H	-4.323814	-3.129360	1.212743
H	-2.873460	-2.542012	2.008341
H	-5.009836	-2.265555	-1.082898
H	-3.530051	-2.998668	-1.693885
H	-3.871016	-1.303347	-2.022649
H	-4.988198	0.485079	-0.606005
H	1.508378	-1.658021	1.502757
H	2.105631	-2.074023	-1.380939
H	2.804731	-2.927486	-0.010157
H	-4.617300	3.873880	-0.525410
H	-3.857353	3.405582	-2.030713
H	-5.341135	2.600327	-1.512385
H	-1.566079	2.671412	-0.818003
H	-2.328152	3.442730	0.555691
H	-1.728815	1.793830	0.704402
H	1.146959	0.905091	2.376084
H	0.735181	1.668378	0.850668
H	2.234547	2.102922	1.662783
H	4.647117	1.697056	1.147686
H	5.381698	1.053689	-0.301473
H	3.108657	4.281771	-1.798409

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	1.337367
O1	C12	1.430105
O2	C10	1.208451
O3	C18	1.211938
C4	C5	1.488531
C4	C6	1.523169
C4	C7	1.508770
C4	C8	1.510087
C5	C9	1.486578
C5	H23	1.087989
C5	C6	1.518524
C6	H24	1.084124
C6	C10	1.472097
C7	H26	1.091944
C7	H27	1.087550
C7	H25	1.092036
C8	H30	1.090209
C8	H28	1.092232
C8	H29	1.091770
C9	C11	1.335581
C9	H31	1.086858
C11	C14	1.498215
C11	C13	1.497774
C12	H32	1.092212
C12	C16	1.509022
C12	C15	1.522229
C13	H35	1.093139
C13	H36	1.093476
C13	H37	1.090013
C14	H38	1.093726
C14	H39	1.092710
C14	H40	1.088461
C15	H34	1.090164
C15	C18	1.510804
C15	H33	1.092809
C16	C17	1.340831
C16	C19	1.481809
C17	C20	1.499941
C17	C18	1.467105
C19	H42	1.093598
C19	H43	1.088428
C19	H41	1.090821
C20	C21	1.457974
C20	H45	1.092564
C20	H44	1.093644
C21	C22	1.201907
C22	H46	1.066786

Solvation input


CPCM Dielectric	-0.03009320Eh
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	-964.17211818	Eh
Nuclear Repulsion	1782.27437506	Eh
Electronic Energy	-2746.44649325	Eh
One Electron Energy	-4849.10432167	Eh
Two Electron Energy	2102.65782842	Eh
Potential Energy	-1923.93388407	Eh
Kinetic Energy	959.76176589	Eh
Virial Ratio	2.00459526
Dispersion correction	-0.022677517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.11333	24.39748	-1.71584
y	6.17867	-5.46380	0.71486
z	-0.70407	0.93030	0.22623
μ [Debye]			4.75956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17211818	Eh
Final Single Point Energy	-964.1947957
CPCM Dielectric	-0.0300932	Eh
Nuclear Repulsion	1782.27437506	Eh
Dispersion correction	-0.022677517	Eh

Report data

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