Bioallethrin_S_CONF169_octanol

Title:	Bioallethrin_S_CONF169_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454169
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_S_CONF169_octanol
O	-0.420027	0.017235	-0.819753
O	0.600640	1.850007	-0.031519
O	-4.962500	-0.766049	-1.272950
C	3.039826	0.682441	-1.624345
C	3.186503	0.348079	-0.171065
C	1.889451	0.021159	-0.882288
C	2.963901	2.132922	-2.032374
C	3.741682	-0.179396	-2.645528
C	4.034609	-0.767310	0.308242
C	0.658357	0.748672	-0.524705
C	5.129481	-0.650398	1.065451
C	-1.723924	0.525284	-0.524581
C	5.896279	-1.861744	1.504102
C	5.693244	0.654442	1.537673
C	-2.714901	0.095587	-1.596033
C	-2.251547	-0.072105	0.757977
C	-3.472679	-0.603968	0.588491
C	-3.879391	-0.468181	-0.816217
C	-1.468848	0.027017	2.013306
C	-4.392703	-1.190440	1.610991
C	-5.342841	-0.145519	2.120469
C	-6.651398	-0.138516	1.899884
H	3.125366	1.208895	0.487559
H	1.734272	-1.023698	-1.128974
H	2.578758	2.782045	-1.249467
H	3.963166	2.491139	-2.288320
H	2.336020	2.260848	-2.916621
H	3.271068	-0.076176	-3.625150
H	4.785125	0.126162	-2.747408
H	3.731977	-1.237383	-2.385783
H	3.727360	-1.766372	0.011408
H	-1.687172	1.613328	-0.434234
H	6.924425	-1.832562	1.132814
H	5.964222	-1.909799	2.594446
H	5.439651	-2.788506	1.156190
H	5.138013	1.523659	1.189192
H	5.724906	0.692688	2.629917
H	6.726198	0.767623	1.197549
H	-2.298280	-0.693389	-2.227442
H	-3.027524	0.909078	-2.250790
H	-1.984798	-0.424696	2.858230
H	-1.268178	1.072482	2.257667
H	-0.498317	-0.464660	1.913668
H	-4.950394	-2.020719	1.171632
H	-3.813847	-1.600003	2.442544
H	-4.893456	0.661465	2.693012
H	-7.284125	0.647620	2.292976
H	-7.141625	-0.921060	1.331932

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	1.430171
O1	C10	1.336026
O2	C10	1.208099
O3	C18	1.212623
C4	C5	1.498444
C4	C7	1.508691
C4	C6	1.520298
C4	C8	1.509364
C5	H23	1.085600
C5	C9	1.480916
C5	C6	1.514945
C6	H24	1.084740
C6	C10	1.474019
C7	H26	1.091952
C7	H25	1.087492
C7	H27	1.092013
C8	H29	1.092025
C8	H30	1.089449
C8	H28	1.091692
C9	C11	1.336330
C9	H31	1.086571
C11	C13	1.499251
C11	C14	1.497808
C12	C16	1.510038
C12	H32	1.092407
C12	C15	1.521409
C13	H33	1.093522
C13	H34	1.093515
C13	H35	1.090156
C14	H38	1.093384
C14	H37	1.093372
C14	H36	1.088696
C15	H40	1.090049
C15	C18	1.510624
C15	H39	1.093039
C16	C19	1.482664
C16	C17	1.342672
C17	C20	1.495293
C17	C18	1.468692
C19	H42	1.092235
C19	H41	1.088185
C19	H43	1.092522
C20	H45	1.092839
C20	C21	1.501396
C20	H44	1.092437
C21	C22	1.327037
C21	H46	1.086727
C22	H48	1.084097
C22	H47	1.082993

Solvation input


CPCM Dielectric	-0.02957807Eh
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	-965.42942266	Eh
Nuclear Repulsion	1766.73188147	Eh
Electronic Energy	-2732.16130413	Eh
One Electron Energy	-4819.67066082	Eh
Two Electron Energy	2087.50935669	Eh
Potential Energy	-1926.41374861	Eh
Kinetic Energy	960.98432595	Eh
Virial Ratio	2.00462557
Dispersion correction	-0.021949178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.45528	-22.21784	2.23744
y	-0.59188	0.29183	-0.30005
z	5.43322	-4.76661	0.66661
μ [Debye]			5.98297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42942266	Eh
Final Single Point Energy	-965.45137184
CPCM Dielectric	-0.02957807	Eh
Nuclear Repulsion	1766.73188147	Eh
Dispersion correction	-0.021949178	Eh

Report data

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