Bioallethrin_CONF235_octanol

Title:	Bioallethrin_CONF235_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453967
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_CONF235_octanol
O	-0.115787	0.232670	1.181870
O	0.203298	-0.183880	-0.992241
O	-3.650573	2.108475	-1.370481
C	2.691673	-1.752403	0.196788
C	3.123106	-0.486060	-0.457767
C	2.005817	-0.439849	0.562908
C	3.551167	-2.348695	1.285109
C	1.967732	-2.791623	-0.622761
C	4.421227	0.168134	-0.148061
C	0.632152	-0.128981	0.136021
C	4.598061	1.488716	-0.062439
C	-1.497522	0.534564	0.994303
C	3.486598	2.474310	-0.264137
C	5.932653	2.082909	0.266642
C	-1.814817	1.788068	0.185849
C	-2.295379	-0.568816	0.345462
C	-3.162569	-0.081763	-0.555392
C	-2.978725	1.367894	-0.683101
C	-2.133480	-1.973414	0.792023
C	-4.212308	-0.805014	-1.325659
C	-5.581698	-0.744004	-0.713001
C	-5.893467	-0.245378	0.476809
H	2.779163	-0.373006	-1.484036
H	2.266358	-0.054481	1.542358
H	2.951097	-2.977606	1.945503
H	4.335166	-2.977364	0.857084
H	4.033853	-1.591054	1.902648
H	1.381153	-2.367124	-1.434803
H	2.692412	-3.475484	-1.069856
H	1.299264	-3.389228	0.001032
H	5.276648	-0.483574	0.007931
H	-1.858342	0.650941	2.019293
H	3.831844	3.336757	-0.838613
H	3.133649	2.863708	0.695388
H	2.627266	2.052847	-0.783581
H	6.680422	1.321880	0.490167
H	5.860549	2.749407	1.130344
H	6.307100	2.691831	-0.560632
H	-0.985221	2.108058	-0.447404
H	-2.085703	2.638018	0.813124
H	-2.138361	-2.035159	1.882177
H	-2.921008	-2.620032	0.410005
H	-1.177388	-2.385562	0.459102
H	-3.936106	-1.854667	-1.461177
H	-4.268975	-0.393740	-2.338292
H	-6.372104	-1.162524	-1.328837
H	-6.916639	-0.254281	0.830603
H	-5.156319	0.186747	1.143458

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	1.426714
O1	C10	1.335666
O2	C10	1.208265
O3	C18	1.213397
C4	C7	1.509549
C4	C6	1.525530
C4	C8	1.508552
C4	C5	1.489363
C5	H23	1.088258
C5	C6	1.514017
C5	C9	1.486272
C6	H24	1.084303
C6	C10	1.471675
C7	H27	1.090119
C7	H26	1.092284
C7	H25	1.091665
C8	H30	1.092291
C8	H29	1.092118
C8	H28	1.087974
C9	C11	1.335117
C9	H31	1.086647
C11	C14	1.497496
C11	C13	1.499142
C12	C15	1.524974
C12	H32	1.092858
C12	C16	1.508316
C13	H33	1.092260
C13	H35	1.088992
C13	H34	1.094026
C14	H37	1.093343
C14	H36	1.090086
C14	H38	1.093334
C15	H40	1.090536
C15	C18	1.512052
C15	H39	1.091619
C16	C19	1.482742
C16	C17	1.341930
C17	C18	1.466838
C17	C20	1.489414
C19	H42	1.088234
C19	H41	1.091912
C19	H43	1.093076
C20	H44	1.093812
C20	C21	1.501433
C20	H45	1.094433
C21	H46	1.085889
C21	C22	1.327206
C22	H47	1.082650
C22	H48	1.083762

Solvation input


CPCM Dielectric	-0.03133458Eh
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	-965.42503534	Eh
Nuclear Repulsion	1835.14013497	Eh
Electronic Energy	-2800.56517031	Eh
One Electron Energy	-4956.83545098	Eh
Two Electron Energy	2156.27028067	Eh
Potential Energy	-1926.42422130	Eh
Kinetic Energy	960.99918596	Eh
Virial Ratio	2.00460547
Dispersion correction	-0.024549164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.90950	-15.38076	1.52874
y	-7.04600	5.61335	-1.43264
z	4.86663	-2.92170	1.94493
μ [Debye]			7.26629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42503534	Eh
Final Single Point Energy	-965.44958451
CPCM Dielectric	-0.03133458	Eh
Nuclear Repulsion	1835.14013497	Eh
Dispersion correction	-0.024549164	Eh

Report data

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