Bioallethrin_S_CONF335_octanol

Title:	Bioallethrin_S_CONF335_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454206
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_CONF335_octanol
O	-0.103331	-0.288122	-0.747769
O	0.335987	0.245804	-2.876468
O	-3.625840	-2.345259	1.290657
C	2.165109	1.714613	-0.121934
C	2.563960	0.291613	0.109484
C	1.972395	0.695989	-1.234006
C	0.984882	2.263862	0.644144
C	3.216687	2.764540	-0.392035
C	3.965434	-0.167777	0.195575
C	0.664555	0.211400	-1.713076
C	4.360781	-1.371476	0.623688
C	-1.396293	-0.820296	-1.053723
C	5.815521	-1.721037	0.712191
C	3.428474	-2.463368	1.057807
C	-1.691842	-1.993369	-0.130342
C	-2.467499	0.198314	-0.748490
C	-3.371822	-0.274824	0.123009
C	-2.995937	-1.631046	0.540180
C	-2.453151	1.535457	-1.388435
C	-4.568108	0.421500	0.672321
C	-4.280221	1.306950	1.850971
C	-3.086633	1.591333	2.357226
H	1.872071	-0.250098	0.743972
H	2.677782	0.799823	-2.051160
H	1.340295	2.767822	1.545480
H	0.440040	3.003531	0.053568
H	0.280961	1.498017	0.962982
H	3.654904	3.121908	0.542132
H	4.027525	2.405105	-1.024832
H	2.770734	3.623832	-0.896753
H	4.732858	0.537097	-0.110158
H	-1.438115	-1.111650	-2.105399
H	6.459761	-0.886134	0.436062
H	6.082711	-2.030299	1.726607
H	6.057964	-2.564964	0.060778
H	3.450845	-2.588994	2.144422
H	2.392629	-2.298224	0.764877
H	3.738596	-3.420691	0.632140
H	-0.914925	-2.115370	0.628075
H	-1.778417	-2.942721	-0.660175
H	-2.362315	1.448578	-2.472804
H	-1.596124	2.121317	-1.046328
H	-3.351041	2.107883	-1.162272
H	-5.049625	1.024188	-0.104061
H	-5.319731	-0.316720	0.967354
H	-5.160852	1.751049	2.305510
H	-2.991165	2.252815	3.208930
H	-2.165568	1.184900	1.956135

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	1.431282
O1	C10	1.330785
O2	C10	1.209389
O3	C18	1.212474
C4	C5	1.495849
C4	C7	1.510459
C4	C6	1.520341
C4	C8	1.510337
C5	C6	1.522641
C5	C9	1.477356
C5	H23	1.083852
C6	C10	1.474714
C6	H24	1.084478
C7	H26	1.092128
C7	H25	1.092108
C7	H27	1.087971
C8	H30	1.091786
C8	H29	1.089534
C8	H28	1.091977
C9	C11	1.337337
C9	H31	1.085937
C11	C13	1.498764
C11	C14	1.499961
C12	C15	1.521868
C12	H32	1.092089
C12	C16	1.509376
C13	H34	1.093651
C13	H33	1.090117
C13	H35	1.093312
C14	H36	1.094082
C14	H37	1.089062
C14	H38	1.092628
C15	C18	1.510477
C15	H39	1.092557
C15	H40	1.090636
C16	C17	1.342077
C16	C19	1.482460
C17	C20	1.489198
C17	C18	1.467876
C19	H42	1.093053
C19	H41	1.091630
C19	H43	1.088590
C20	H44	1.094468
C20	C21	1.502037
C20	H45	1.094052
C21	C22	1.327336
C21	H46	1.085974
C22	H47	1.082623
C22	H48	1.083708

Solvation input


CPCM Dielectric	-0.03047908Eh
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	-965.42618865	Eh
Nuclear Repulsion	1844.42171482	Eh
Electronic Energy	-2809.84790347	Eh
One Electron Energy	-4974.54892158	Eh
Two Electron Energy	2164.70101811	Eh
Potential Energy	-1926.41565774	Eh
Kinetic Energy	960.98946909	Eh
Virial Ratio	2.00461682
Dispersion correction	-0.024792633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.88755	-15.92526	0.96229
y	8.38918	-7.19360	1.19559
z	6.97547	-6.96976	0.00571
μ [Debye]			3.90103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42618865	Eh
Final Single Point Energy	-965.45098128
CPCM Dielectric	-0.03047908	Eh
Nuclear Repulsion	1844.42171482	Eh
Dispersion correction	-0.024792633	Eh

Report data

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