Bioallethrin_CONF430_octanol

Title:	Bioallethrin_CONF430_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453995
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_CONF430_octanol
O	-0.139567	-0.211904	0.724669
O	0.129609	0.348168	2.864951
O	-3.890063	2.288404	-0.362642
C	2.777241	-1.251952	0.974481
C	2.726279	0.044097	0.221082
C	2.062414	-0.052195	1.575493
C	4.066144	-1.647756	1.652874
C	2.006982	-2.435503	0.444128
C	3.916676	0.918893	0.073917
C	0.606084	0.043320	1.795608
C	4.658564	1.033990	-1.030897
C	-1.559676	-0.121152	0.873607
C	4.398832	0.268448	-2.291544
C	5.832673	1.963730	-1.083585
C	-2.082753	1.309596	0.928679
C	-2.196573	-0.727036	-0.349729
C	-3.103184	0.096610	-0.897731
C	-3.139921	1.359927	-0.149358
C	-1.851918	-2.105769	-0.771996
C	-4.040445	-0.168084	-2.032325
C	-5.338639	-0.714963	-1.513056
C	-6.498850	-0.071339	-1.540755
H	2.045922	0.038308	-0.624909
H	2.604515	0.414167	2.391721
H	3.876687	-2.371657	2.448169
H	4.745040	-2.115133	0.936154
H	4.588981	-0.800322	2.095333
H	1.613450	-3.051086	1.256137
H	1.177043	-2.156931	-0.200618
H	2.674194	-3.066213	-0.147446
H	4.196495	1.509096	0.942362
H	-1.866768	-0.692954	1.754875
H	4.158210	0.944975	-3.116643
H	3.586898	-0.452211	-2.202361
H	5.294207	-0.279857	-2.596952
H	5.716840	2.700293	-1.883559
H	6.756210	1.419263	-1.298707
H	5.972927	2.505179	-0.147726
H	-1.300490	2.037500	0.697836
H	-2.502558	1.579362	1.897985
H	-2.532916	-2.488664	-1.529631
H	-0.841098	-2.148250	-1.183660
H	-1.871944	-2.786760	0.081817
H	-3.592382	-0.877888	-2.731528
H	-4.218271	0.755496	-2.587255
H	-5.288840	-1.704312	-1.066298
H	-7.399671	-0.518700	-1.139226
H	-6.595734	0.918900	-1.971161

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	1.430779
O1	C10	1.329679
O2	C10	1.209734
O3	C18	1.212548
C4	C6	1.520398
C4	C7	1.509354
C4	C8	1.508432
C4	C5	1.499983
C5	H23	1.085643
C5	C9	1.484578
C5	C6	1.511429
C6	H24	1.085171
C6	C10	1.475964
C7	H25	1.091980
C7	H27	1.089621
C7	H26	1.092258
C8	H29	1.087244
C8	H30	1.092212
C8	H28	1.092323
C9	C11	1.335762
C9	H31	1.086662
C11	C13	1.497580
C11	C14	1.498574
C12	C15	1.524363
C12	H32	1.094484
C12	C16	1.506414
C13	H33	1.093790
C13	H34	1.089284
C13	H35	1.093439
C14	H36	1.093572
C14	H37	1.093454
C14	H38	1.090262
C15	C18	1.510729
C15	H39	1.093192
C15	H40	1.090213
C16	C19	1.482566
C16	C17	1.341880
C17	C18	1.468803
C17	C20	1.495267
C19	H43	1.092312
C19	H42	1.092259
C19	H41	1.088291
C20	H44	1.092459
C20	C21	1.501341
C20	H45	1.092048
C21	H46	1.086685
C21	C22	1.327068
C22	H48	1.084071
C22	H47	1.082975

Solvation input


CPCM Dielectric	-0.03219667Eh
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	-965.42688601	Eh
Nuclear Repulsion	1797.20935881	Eh
Electronic Energy	-2762.63624483	Eh
One Electron Energy	-4880.25287827	Eh
Two Electron Energy	2117.61663344	Eh
Potential Energy	-1926.41608507	Eh
Kinetic Energy	960.98919906	Eh
Virial Ratio	2.00461783
Dispersion correction	-0.023254832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.82837	-18.04082	1.78755
y	-10.06511	7.79612	-2.26899
z	-9.59817	8.42718	-1.17099
μ [Debye]			7.92244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42688601	Eh
Final Single Point Energy	-965.45014085
CPCM Dielectric	-0.03219667	Eh
Nuclear Repulsion	1797.20935881	Eh
Dispersion correction	-0.023254832	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License