Bioallethrin_S_CONF241_octanol

Title:	Bioallethrin_S_CONF241_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454191
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_CONF241_octanol
O	-0.160167	-0.384992	-0.864759
O	0.174711	0.484544	-2.899046
O	-3.656753	-2.448725	1.163158
C	2.200138	1.475191	-0.098766
C	2.581804	0.024110	-0.084254
C	1.922064	0.608703	-1.316432
C	1.085179	1.931248	0.810589
C	3.271050	2.523961	-0.280094
C	3.983693	-0.436573	-0.169046
C	0.569912	0.242655	-1.781993
C	4.595174	-1.265016	0.684106
C	-1.500233	-0.793738	-1.164614
C	6.020759	-1.677294	0.469863
C	3.958690	-1.854233	1.905788
C	-1.823466	-2.056358	-0.378294
C	-2.483928	0.240360	-0.670840
C	-3.352729	-0.279868	0.210071
C	-3.039674	-1.695087	0.441009
C	-2.436296	1.638961	-1.160623
C	-4.454533	0.422637	0.937783
C	-3.927189	1.077097	2.180922
C	-3.955282	2.382898	2.415963
H	1.929386	-0.590189	0.525847
H	2.581031	0.809204	-2.154744
H	0.551633	2.783747	0.384169
H	0.358268	1.153262	1.033237
H	1.507026	2.257692	1.763579
H	3.760274	2.740806	0.672001
H	4.043252	2.224472	-0.987780
H	2.834425	3.455451	-0.646062
H	4.558412	-0.066599	-1.013594
H	-1.609297	-0.944162	-2.240692
H	6.651061	-1.363023	1.306280
H	6.109244	-2.765652	0.411773
H	6.441318	-1.257572	-0.444026
H	3.912810	-2.944107	1.831747
H	4.560108	-1.633530	2.791497
H	2.951068	-1.491428	2.098470
H	-1.004731	-2.342936	0.285443
H	-2.033034	-2.913066	-1.020114
H	-3.301839	2.214662	-0.838463
H	-2.388467	1.670048	-2.250203
H	-1.545583	2.151880	-0.788880
H	-4.927719	1.166715	0.294448
H	-5.225824	-0.305435	1.204803
H	-3.483097	0.411705	2.916024
H	-3.548422	2.799594	3.328759
H	-4.387755	3.084148	1.711250

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	1.432747
O1	C10	1.329765
O2	C10	1.209339
O3	C18	1.212541
C4	C8	1.509851
C4	C5	1.500505
C4	C7	1.509320
C4	C6	1.520144
C5	C6	1.515014
C5	C9	1.478077
C5	H23	1.084083
C6	H24	1.084991
C6	C10	1.476162
C7	H25	1.092364
C7	H27	1.092113
C7	H26	1.087766
C8	H28	1.092175
C8	H30	1.091901
C8	H29	1.089408
C9	H31	1.086482
C9	C11	1.337197
C11	C14	1.498264
C11	C13	1.499388
C12	H32	1.092001
C12	C15	1.522166
C12	C16	1.510241
C13	H35	1.090059
C13	H34	1.093493
C13	H33	1.093453
C14	H37	1.093112
C14	H38	1.088143
C14	H36	1.093349
C15	H40	1.090780
C15	C18	1.510277
C15	H39	1.092246
C16	C17	1.342183
C16	C19	1.482647
C17	C20	1.495677
C17	C18	1.467713
C19	H42	1.091072
C19	H41	1.088294
C19	H43	1.093000
C20	H44	1.091530
C20	C21	1.500601
C20	H45	1.093745
C21	C22	1.327083
C21	H46	1.086434
C22	H48	1.084161
C22	H47	1.082759

Solvation input


CPCM Dielectric	-0.02945133Eh
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	-965.42714560	Eh
Nuclear Repulsion	1824.37679520	Eh
Electronic Energy	-2789.80394080	Eh
One Electron Energy	-4934.50019683	Eh
Two Electron Energy	2144.69625603	Eh
Potential Energy	-1926.42089135	Eh
Kinetic Energy	960.99374575	Eh
Virial Ratio	2.00461335
Dispersion correction	-0.023767708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.06360	-16.88954	1.17406
y	9.39566	-8.32847	1.06719
z	9.17640	-8.99273	0.18367
μ [Debye]			4.05975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4271456	Eh
Final Single Point Energy	-965.45091331
CPCM Dielectric	-0.02945133	Eh
Nuclear Repulsion	1824.3767952	Eh
Dispersion correction	-0.023767708	Eh

Report data

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