Bioallethrin_CONF295_octanol

Title:	Bioallethrin_CONF295_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453978
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_CONF295_octanol
O	-0.103642	0.245284	1.299447
O	0.235040	-0.213194	-0.863399
O	-3.646645	2.085600	-1.273164
C	2.720104	-1.732392	0.393130
C	3.153325	-0.491349	-0.307330
C	2.032149	-0.408522	0.708618
C	3.572896	-2.289082	1.506959
C	1.997754	-2.800145	-0.391394
C	4.456265	0.168528	-0.031120
C	0.656731	-0.125874	0.265247
C	4.680706	1.481217	-0.129297
C	-1.486393	0.530087	1.095898
C	3.623311	2.469749	-0.513201
C	6.031252	2.066322	0.149409
C	-1.802153	1.776850	0.275746
C	-2.271355	-0.582375	0.443889
C	-3.138990	-0.101426	-0.460824
C	-2.966415	1.349629	-0.589535
C	-2.123562	-1.983078	0.908183
C	-4.208882	-0.825627	-1.213578
C	-5.513113	-0.743862	-0.473574
C	-6.579156	-0.071034	-0.887365
H	2.808596	-0.416751	-1.336283
H	2.285441	0.012466	1.675111
H	4.355954	-2.937290	1.107853
H	4.055074	-1.510279	2.097622
H	2.966852	-2.888940	2.188438
H	2.721486	-3.511679	-0.794267
H	1.310487	-3.360868	0.245826
H	1.431966	-2.405276	-1.232497
H	5.283943	-0.478113	0.247254
H	-1.858828	0.651527	2.116132
H	3.444578	3.179463	0.299517
H	2.670454	2.007820	-0.766988
H	3.944340	3.063839	-1.372733
H	5.978936	2.808349	0.950776
H	6.423079	2.588310	-0.727577
H	6.757305	1.307574	0.441844
H	-0.971980	2.086071	-0.361962
H	-2.070075	2.634108	0.893998
H	-2.429720	-2.066774	1.953896
H	-2.726783	-2.676117	0.325507
H	-1.086789	-2.320682	0.861513
H	-3.927922	-1.872722	-1.349590
H	-4.316682	-0.393068	-2.210585
H	-5.545719	-1.267316	0.477890
H	-7.488135	-0.040410	-0.300074
H	-6.587106	0.473031	-1.824723

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	1.426375
O1	C10	1.336224
O2	C10	1.208011
O3	C18	1.213143
C4	C6	1.524941
C4	C7	1.509229
C4	C8	1.509094
C4	C5	1.489467
C5	C6	1.515271
C5	H23	1.087726
C5	C9	1.486399
C6	H24	1.084203
C6	C10	1.472495
C7	H26	1.089914
C7	H25	1.092080
C7	H27	1.091573
C8	H29	1.092152
C8	H28	1.091959
C8	H30	1.087884
C9	C11	1.335352
C9	H31	1.086594
C11	C13	1.497552
C11	C14	1.497998
C12	C15	1.525376
C12	H32	1.092855
C12	C16	1.509587
C13	H35	1.093068
C13	H34	1.088909
C13	H33	1.093686
C14	H36	1.093403
C14	H38	1.090124
C14	H37	1.093208
C15	H40	1.090371
C15	H39	1.091548
C15	C18	1.512195
C16	C17	1.342612
C16	C19	1.483031
C17	C18	1.466939
C17	C20	1.495251
C19	H42	1.087975
C19	H43	1.091354
C19	H41	1.092819
C20	H44	1.092632
C20	C21	1.501769
C20	H45	1.092131
C21	H46	1.086440
C21	C22	1.326789
C22	H47	1.082632
C22	H48	1.083840

Solvation input


CPCM Dielectric	-0.03120559Eh
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	-965.42532365	Eh
Nuclear Repulsion	1821.48711880	Eh
Electronic Energy	-2786.91244245	Eh
One Electron Energy	-4929.57280722	Eh
Two Electron Energy	2142.66036477	Eh
Potential Energy	-1926.42190970	Eh
Kinetic Energy	960.99658605	Eh
Virial Ratio	2.00460848
Dispersion correction	-0.023873132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.67318	-15.10740	1.56578
y	-6.74513	5.37188	-1.37325
z	3.43133	-1.35288	2.07845
μ [Debye]			7.47887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42532365	Eh
Final Single Point Energy	-965.44919678
CPCM Dielectric	-0.03120559	Eh
Nuclear Repulsion	1821.4871188	Eh
Dispersion correction	-0.023873132	Eh

Report data

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