Bioallethrin_S_CONF237_octanol

Title:	Bioallethrin_S_CONF237_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454190
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_CONF237_octanol
O	-0.141798	-0.226930	-1.204738
O	0.205428	0.132088	0.974938
O	-3.697150	-2.212749	1.254289
C	2.665868	1.731529	-0.238883
C	3.120074	0.471738	0.414435
C	1.993515	0.410062	-0.595322
C	1.934413	2.761526	0.586057
C	3.504870	2.336673	-1.337937
C	4.432069	-0.153940	0.101537
C	0.621451	0.100584	-0.158717
C	4.666004	-1.468324	0.077540
C	-1.522476	-0.529047	-1.011167
C	6.025243	-2.015100	-0.234914
C	3.611635	-2.496112	0.350008
C	-1.836700	-1.815844	-0.255537
C	-2.310810	0.543550	-0.304701
C	-3.185673	0.016138	0.565577
C	-3.014662	-1.438509	0.615719
C	-2.142325	1.976089	-0.653082
C	-4.228995	0.723497	1.359896
C	-5.566051	0.823169	0.683972
C	-5.856714	0.446505	-0.554911
H	2.787544	0.356717	1.443910
H	2.246541	0.025915	-1.577205
H	1.393234	2.332381	1.426797
H	2.649930	3.477951	0.995202
H	1.223836	3.323955	-0.023700
H	3.995479	1.583917	-1.955236
H	2.887242	2.949665	-1.997165
H	4.281119	2.982438	-0.921454
H	5.259771	0.521541	-0.097214
H	-1.897367	-0.598049	-2.035564
H	5.988069	-2.685898	-1.097477
H	6.747355	-1.227921	-0.452290
H	6.412491	-2.607546	0.598367
H	2.651275	-2.066453	0.629750
H	3.452915	-3.129794	-0.527017
H	3.924596	-3.163701	1.157037
H	-1.010697	-2.144389	0.378496
H	-2.087365	-2.647090	-0.915095
H	-1.864796	2.104757	-1.698991
H	-1.347049	2.425220	-0.053534
H	-3.050027	2.547450	-0.468019
H	-4.365171	0.216914	2.320253
H	-3.892621	1.732408	1.616137
H	-6.350141	1.257907	1.296728
H	-6.857443	0.567433	-0.949749
H	-5.125492	0.003519	-1.220750

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	1.335655
O1	C12	1.426540
O2	C10	1.207991
O3	C18	1.213676
C4	C5	1.490034
C4	C7	1.508790
C4	C8	1.509319
C4	C6	1.524920
C5	H23	1.087945
C5	C6	1.514116
C5	C9	1.486845
C6	H24	1.084290
C6	C10	1.472739
C7	H27	1.092268
C7	H26	1.092076
C7	H25	1.088064
C8	H30	1.092261
C8	H28	1.090136
C8	H29	1.091698
C9	C11	1.335255
C9	H31	1.086677
C11	C14	1.497425
C11	C13	1.498039
C12	C15	1.524979
C12	H32	1.093020
C12	C16	1.506993
C13	H33	1.093328
C13	H34	1.090114
C13	H35	1.093303
C14	H38	1.093122
C14	H36	1.088648
C14	H37	1.093580
C15	H40	1.090330
C15	C18	1.512965
C15	H39	1.091889
C16	C19	1.483888
C16	C17	1.341988
C17	C18	1.465523
C17	C20	1.489906
C19	H43	1.088405
C19	H41	1.089726
C19	H42	1.092539
C20	H44	1.094283
C20	H45	1.093942
C20	C21	1.501508
C21	H46	1.085939
C21	C22	1.327099
C22	H47	1.082580
C22	H48	1.083635

Solvation input


CPCM Dielectric	-0.03081862Eh
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	-965.42491184	Eh
Nuclear Repulsion	1831.71460457	Eh
Electronic Energy	-2797.13951641	Eh
One Electron Energy	-4949.93545273	Eh
Two Electron Energy	2152.79593632	Eh
Potential Energy	-1926.42365083	Eh
Kinetic Energy	960.99873899	Eh
Virial Ratio	2.00460581
Dispersion correction	-0.024494160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.28532	-15.72587	1.55945
y	7.56943	-6.04380	1.52563
z	-4.27265	2.46600	-1.80665
μ [Debye]			7.19982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42491184	Eh
Final Single Point Energy	-965.449406
CPCM Dielectric	-0.03081862	Eh
Nuclear Repulsion	1831.71460457	Eh
Dispersion correction	-0.024494160	Eh

Report data

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