Bioallethrin_CONF105_octanol

Title:	Bioallethrin_CONF105_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453925
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_CONF105_octanol
O	-0.339239	0.069859	0.941486
O	0.596478	-1.948991	1.203618
O	-4.744824	1.338068	0.707609
C	3.082687	-0.230544	2.079477
C	3.253902	-0.691493	0.674592
C	1.965459	0.009461	1.072627
C	3.800697	1.016060	2.538037
C	2.923348	-1.257408	3.173229
C	4.191454	-0.041069	-0.276744
C	0.704816	-0.750681	1.088649
C	4.027400	-0.002309	-1.601665
C	-1.666108	-0.464166	0.916661
C	2.841756	-0.591077	-2.301674
C	5.037066	0.650223	-2.495051
C	-2.630157	0.516673	1.568582
C	-2.154139	-0.606912	-0.505059
C	-3.325830	0.020565	-0.692404
C	-3.719066	0.713899	0.540818
C	-1.378827	-1.390716	-1.496135
C	-4.154025	0.108417	-1.933827
C	-3.800707	1.339048	-2.716933
C	-4.609939	2.372420	-2.911003
H	3.131984	-1.763949	0.540604
H	1.863076	1.038640	0.747806
H	4.820298	0.782010	2.851754
H	3.858743	1.779042	1.761567
H	3.287983	1.458581	3.394324
H	2.285353	-0.882754	3.976344
H	2.505373	-2.197730	2.821495
H	3.899761	-1.479606	3.608799
H	5.084602	0.411146	0.145491
H	-1.685119	-1.435762	1.415557
H	2.292429	0.181226	-2.847384
H	2.143407	-1.085061	-1.627756
H	3.159121	-1.324985	-3.047365
H	5.443935	-0.062831	-3.217083
H	5.870768	1.073179	-1.934451
H	4.581747	1.454138	-3.079856
H	-2.148849	1.476368	1.771143
H	-3.041866	0.153580	2.510867
H	-1.144756	-2.384773	-1.111047
H	-1.911395	-1.504914	-2.438538
H	-0.424517	-0.903829	-1.714802
H	-5.213270	0.125000	-1.667611
H	-3.994540	-0.778765	-2.551392
H	-2.794814	1.362715	-3.127063
H	-4.291758	3.238315	-3.477930
H	-5.617029	2.394462	-2.510453

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	1.336037
O1	C12	1.430518
O2	C10	1.208678
O3	C18	1.212265
C4	C5	1.488452
C4	C8	1.508686
C4	C7	1.509913
C4	C6	1.523006
C5	C9	1.485630
C5	H23	1.087648
C5	C6	1.519820
C6	H24	1.084067
C6	C10	1.472173
C7	H26	1.090145
C7	H25	1.092146
C7	H27	1.091755
C8	H30	1.092005
C8	H28	1.091969
C8	H29	1.087486
C9	H31	1.086505
C9	C11	1.335602
C11	C14	1.497786
C11	C13	1.497469
C12	C16	1.509913
C12	H32	1.092363
C12	C15	1.521984
C13	H34	1.088980
C13	H35	1.093342
C13	H33	1.093623
C14	H38	1.093431
C14	H37	1.090056
C14	H36	1.093306
C15	H40	1.090524
C15	H39	1.092567
C15	C18	1.510271
C16	C19	1.482460
C16	C17	1.342269
C17	C20	1.494910
C17	C18	1.468395
C19	H43	1.093427
C19	H41	1.091435
C19	H42	1.088482
C20	H44	1.092312
C20	C21	1.500847
C20	H45	1.092664
C21	H46	1.086548
C21	C22	1.326792
C22	H47	1.082783
C22	H48	1.084046

Solvation input


CPCM Dielectric	-0.02868777Eh
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	-965.42828656	Eh
Nuclear Repulsion	1806.35873431	Eh
Electronic Energy	-2771.78702087	Eh
One Electron Energy	-4898.78119036	Eh
Two Electron Energy	2126.99416949	Eh
Potential Energy	-1926.42399774	Eh
Kinetic Energy	960.99571119	Eh
Virial Ratio	2.00461248
Dispersion correction	-0.023231123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.28892	-18.40495	1.88398
y	0.95479	-1.26086	-0.30607
z	-8.00966	7.28519	-0.72447
μ [Debye]			5.18919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42828656	Eh
Final Single Point Energy	-965.45151768
CPCM Dielectric	-0.02868777	Eh
Nuclear Repulsion	1806.35873431	Eh
Dispersion correction	-0.023231123	Eh

Report data

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