Bioallethrin_S_CONF432_octanol

Title:	Bioallethrin_S_CONF432_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454214
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_CONF432_octanol
O	-0.278279	0.073089	-0.950154
O	0.196038	-0.814790	-2.938808
O	-4.163320	-2.190878	0.169676
C	2.663277	1.112422	-1.151770
C	2.523323	0.009597	-0.144567
C	1.995998	-0.197222	-1.544091
C	1.852885	2.371282	-0.965718
C	4.015008	1.363785	-1.773207
C	3.677370	-0.809671	0.309136
C	0.568837	-0.341556	-1.889949
C	4.406659	-0.567746	1.401633
C	-1.677287	-0.039087	-1.232342
C	5.531706	-1.472181	1.803536
C	4.171665	0.597774	2.312317
C	-2.221573	-1.456500	-1.091015
C	-2.419473	0.771089	-0.204017
C	-3.402132	0.063872	0.374524
C	-3.380536	-1.315139	-0.130218
C	-2.060678	2.188777	0.042167
C	-4.379776	0.508024	1.414359
C	-3.802133	0.343396	2.790277
C	-4.261402	-0.498273	3.707219
H	1.763827	0.195867	0.609282
H	2.609620	-0.822188	-2.184956
H	0.947088	2.216180	-0.384211
H	2.450611	3.115648	-0.435381
H	1.568343	2.807526	-1.925615
H	4.563517	0.443784	-1.973307
H	3.910164	1.898653	-2.719265
H	4.631456	1.978747	-1.113794
H	3.930485	-1.675325	-0.296925
H	-1.877521	0.370559	-2.226992
H	5.653431	-2.309272	1.116028
H	6.478899	-0.927819	1.844683
H	5.368440	-1.880795	2.804512
H	5.094187	1.167240	2.452168
H	3.410592	1.285903	1.946813
H	3.867529	0.260282	3.307004
H	-1.479222	-2.131363	-0.657004
H	-2.546949	-1.893727	-2.035014
H	-2.862461	2.733845	0.538130
H	-1.817272	2.702756	-0.889027
H	-1.177592	2.254671	0.682398
H	-4.643805	1.556341	1.251783
H	-5.301195	-0.070880	1.323971
H	-2.937769	0.962277	3.015201
H	-3.797380	-0.576096	4.682593
H	-5.116441	-1.138052	3.520905

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	C10	1.331447
O1	C12	1.431585
O2	C10	1.209560
O3	C18	1.212273
C4	C8	1.508822
C4	C7	1.508668
C4	C5	1.500089
C4	C6	1.521297
C5	H23	1.086195
C5	C6	1.509806
C5	C9	1.486227
C6	H24	1.085275
C6	C10	1.475547
C7	H25	1.087509
C7	H26	1.092069
C7	H27	1.092097
C8	H30	1.092251
C8	H29	1.091834
C8	H28	1.089635
C9	H31	1.086616
C9	C11	1.335642
C11	C13	1.498419
C11	C14	1.497666
C12	C15	1.524887
C12	H32	1.094181
C12	C16	1.504885
C13	H34	1.093251
C13	H33	1.090048
C13	H35	1.093423
C14	H38	1.093527
C14	H37	1.089195
C14	H36	1.093113
C15	C18	1.512055
C15	H39	1.093111
C15	H40	1.090033
C16	C17	1.341821
C16	C19	1.482963
C17	C20	1.494763
C17	C18	1.468640
C19	H41	1.089006
C19	H42	1.091120
C19	H43	1.092739
C20	C21	1.501307
C20	H44	1.093211
C20	H45	1.091931
C21	H46	1.086614
C21	C22	1.326694
C22	H47	1.082925
C22	H48	1.084030

Solvation input


CPCM Dielectric	-0.03162913Eh
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	-965.42699625	Eh
Nuclear Repulsion	1807.22952056	Eh
Electronic Energy	-2772.65651681	Eh
One Electron Energy	-4900.27607090	Eh
Two Electron Energy	2127.61955409	Eh
Potential Energy	-1926.41540084	Eh
Kinetic Energy	960.98840459	Eh
Virial Ratio	2.00461878
Dispersion correction	-0.023546370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.17569	-19.52916	1.64653
y	11.92304	-9.42347	2.49956
z	11.34194	-10.53890	0.80303
μ [Debye]			7.87701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42699625	Eh
Final Single Point Energy	-965.45054262
CPCM Dielectric	-0.03162913	Eh
Nuclear Repulsion	1807.22952056	Eh
Dispersion correction	-0.023546370	Eh

Report data

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