Bioallethrin_CONF332_octanol

Title:	Bioallethrin_CONF332_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453984
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_CONF332_octanol
O	-0.099619	0.295507	0.748587
O	0.359949	-0.201513	2.882094
O	-3.629225	2.323817	-1.297882
C	2.166704	-1.743342	0.169980
C	2.545728	-0.331159	-0.138333
C	1.985221	-0.672455	1.234739
C	3.234530	-2.767680	0.471648
C	0.976304	-2.340587	-0.541943
C	3.941804	0.135531	-0.284958
C	0.679676	-0.182908	1.716024
C	4.302808	1.367430	-0.658282
C	-1.395966	0.819482	1.056693
C	3.335049	2.478007	-0.937577
C	5.744987	1.732222	-0.838720
C	-1.700813	1.992133	0.135882
C	-2.458766	-0.207174	0.749653
C	-3.362581	0.257124	-0.126945
C	-2.997767	1.617145	-0.541691
C	-2.433794	-1.543969	1.389690
C	-4.546869	-0.450986	-0.686469
C	-4.245103	-1.296300	-1.890894
C	-3.049520	-1.523960	-2.420547
H	1.835088	0.173867	-0.783034
H	2.706159	-0.732147	2.042630
H	4.059328	-2.364914	1.058876
H	2.810778	-3.598648	1.038996
H	3.649997	-3.177104	-0.451544
H	0.256536	-1.597005	-0.878092
H	1.316337	-2.880629	-1.428110
H	0.454744	-3.058341	0.094735
H	4.728325	-0.587376	-0.090258
H	-1.438755	1.108228	2.108908
H	2.319024	2.264939	-0.611751
H	3.301258	2.709687	-2.004939
H	3.652612	3.394466	-0.435807
H	6.410313	0.886402	-0.664891
H	6.036922	2.537359	-0.159246
H	5.930851	2.102481	-1.850869
H	-0.921240	2.128095	-0.617327
H	-1.802778	2.937831	0.669607
H	-3.337194	-2.114067	1.183842
H	-1.587260	-2.131324	1.027875
H	-2.318080	-1.458675	2.470905
H	-5.317063	0.277455	-0.957404
H	-5.009438	-1.085483	0.075667
H	-5.116155	-1.757103	-2.347137
H	-2.943161	-2.151605	-3.296158
H	-2.138508	-1.091521	-2.023832

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	1.431780
O1	C10	1.331208
O2	C10	1.209252
O3	C18	1.212415
C4	C6	1.521002
C4	C7	1.510140
C4	C5	1.494315
C4	C8	1.510162
C5	C6	1.521834
C5	C9	1.479299
C5	H23	1.084297
C6	C10	1.475039
C6	H24	1.084437
C7	H26	1.091768
C7	H25	1.089655
C7	H27	1.092028
C8	H30	1.092041
C8	H29	1.092044
C8	H28	1.088107
C9	C11	1.336888
C9	H31	1.085872
C11	C13	1.499315
C11	C14	1.498503
C12	C16	1.509251
C12	C15	1.521820
C12	H32	1.091953
C13	H34	1.092739
C13	H35	1.092024
C13	H33	1.088057
C14	H36	1.090086
C14	H38	1.093656
C14	H37	1.093232
C15	H40	1.090690
C15	H39	1.092494
C15	C18	1.510566
C16	C17	1.341968
C16	C19	1.482326
C17	C18	1.467910
C17	C20	1.488968
C19	H43	1.090729
C19	H42	1.092024
C19	H41	1.087896
C20	H45	1.094261
C20	C21	1.502085
C20	H44	1.094180
C21	C22	1.327321
C21	H46	1.085923
C22	H47	1.082564
C22	H48	1.083665

Solvation input


CPCM Dielectric	-0.03043285Eh
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	-965.42587930	Eh
Nuclear Repulsion	1846.76034948	Eh
Electronic Energy	-2812.18622878	Eh
One Electron Energy	-4979.23515336	Eh
Two Electron Energy	2167.04892458	Eh
Potential Energy	-1926.42540822	Eh
Kinetic Energy	960.99952892	Eh
Virial Ratio	2.00460599
Dispersion correction	-0.024908877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.68980	-15.73811	0.95169
y	-8.44459	7.23349	-1.21110
z	-6.75241	6.76200	0.00960
μ [Debye]			3.91515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4258793	Eh
Final Single Point Energy	-965.45078818
CPCM Dielectric	-0.03043285	Eh
Nuclear Repulsion	1846.76034948	Eh
Dispersion correction	-0.024908877	Eh

Report data

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