Allethrin_RS_CONF124_octanol

Title:	Allethrin_RS_CONF124_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453702
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RS_CONF124_octanol
O	-0.023518	0.684601	0.178571
O	1.315021	0.010159	-1.472864
O	-3.455106	-2.409289	-0.033188
C	3.566888	1.527412	0.061395
C	3.541254	0.157957	0.643154
C	2.239883	0.958540	0.531233
C	3.854882	1.740674	-1.403667
C	4.114224	2.636412	0.930210
C	3.795839	-1.059673	-0.166152
C	1.178742	0.503040	-0.378932
C	3.301957	-2.271729	0.097477
C	-1.167792	0.283327	-0.575493
C	2.357186	-2.551277	1.225451
C	3.659507	-3.458049	-0.744106
C	-1.409014	-1.221926	-0.575601
C	-2.379121	0.875001	0.095580
C	-3.315181	-0.052858	0.347951
C	-2.827831	-1.372113	-0.075384
C	-2.462870	2.335131	0.334866
C	-4.686826	0.163935	0.908824
C	-5.613214	0.734512	-0.124603
C	-6.253779	1.890802	-0.005888
H	3.878622	0.090617	1.674411
H	1.867438	1.365096	1.464292
H	4.930476	1.855214	-1.548651
H	3.523627	0.931074	-2.046416
H	3.380514	2.658344	-1.756075
H	3.692446	3.602672	0.645937
H	3.894994	2.475938	1.986613
H	5.198999	2.704071	0.824734
H	4.467078	-0.951998	-1.013409
H	-1.088387	0.676699	-1.593812
H	1.469652	-3.077048	0.863177
H	2.025641	-1.653731	1.745300
H	2.819766	-3.211067	1.965053
H	4.116187	-4.247325	-0.140965
H	4.354386	-3.201226	-1.543579
H	2.767689	-3.895902	-1.200325
H	-0.729898	-1.740142	0.107156
H	-1.292420	-1.678332	-1.558723
H	-2.464966	2.869821	-0.619134
H	-3.360579	2.617250	0.880365
H	-1.595992	2.695282	0.891618
H	-4.643310	0.825733	1.776360
H	-5.080275	-0.793547	1.261959
H	-5.742350	0.141980	-1.026216
H	-6.907053	2.256915	-0.788100
H	-6.152389	2.514128	0.875298

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	1.427934
O1	C10	1.337611
O2	C10	1.207556
O3	C18	1.212843
C4	C5	1.488122
C4	C6	1.518323
C4	C7	1.508253
C4	C8	1.511389
C5	C6	1.532001
C5	H23	1.087126
C5	C9	1.484053
C6	H24	1.083791
C6	C10	1.470340
C7	H25	1.091349
C7	H27	1.091483
C7	H26	1.085499
C8	H29	1.090780
C8	H30	1.091989
C8	H28	1.091955
C9	H31	1.086278
C9	C11	1.335103
C11	C13	1.497686
C11	C14	1.497818
C12	H32	1.094541
C12	C15	1.524459
C12	C16	1.505900
C13	H33	1.093341
C13	H35	1.093762
C13	H34	1.088923
C14	H36	1.093294
C14	H38	1.093248
C14	H37	1.089941
C15	C18	1.511891
C15	H40	1.090151
C15	H39	1.093574
C16	C19	1.481975
C16	C17	1.341947
C17	C18	1.468726
C17	C20	1.497661
C19	H42	1.087677
C19	H43	1.091402
C19	H41	1.093624
C20	H45	1.093745
C20	H44	1.092011
C20	C21	1.500575
C21	C22	1.327186
C21	H46	1.086589
C22	H47	1.082895
C22	H48	1.084114

Solvation input


CPCM Dielectric	-0.02931589Eh
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	-965.42633025	Eh
Nuclear Repulsion	1821.36194739	Eh
Electronic Energy	-2786.78827764	Eh
One Electron Energy	-4929.21401888	Eh
Two Electron Energy	2142.42574124	Eh
Potential Energy	-1926.42433548	Eh
Kinetic Energy	960.99800523	Eh
Virial Ratio	2.00460805
Dispersion correction	-0.023697982	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.73445	-11.81161	0.92285
y	5.42079	-3.38127	2.03952
z	2.42554	-1.52750	0.89804
μ [Debye]			6.13083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42633025	Eh
Final Single Point Energy	-965.45002823
CPCM Dielectric	-0.02931589	Eh
Nuclear Repulsion	1821.36194739	Eh
Dispersion correction	-0.023697982	Eh

Report data

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