Bioallethrin_S_CONF311_octanol

Title:	Bioallethrin_S_CONF311_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454201
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_CONF311_octanol
O	-0.076993	-0.352926	-0.623257
O	0.437882	0.129663	-2.747129
O	-3.726493	-2.283409	1.324335
C	2.138360	1.727416	0.006636
C	2.549342	0.329993	0.323394
C	2.005088	0.648436	-1.059799
C	0.921409	2.299830	0.692002
C	3.194517	2.769308	-0.275039
C	3.965081	-0.083309	0.493676
C	0.723216	0.129315	-1.571515
C	4.389275	-1.349422	0.461212
C	-1.361641	-0.885896	-0.965137
C	5.825215	-1.701594	0.701111
C	3.481916	-2.512673	0.200219
C	-1.712889	-2.008212	0.000389
C	-2.435887	0.156027	-0.761914
C	-3.382703	-0.264570	0.091137
C	-3.047124	-1.606284	0.582724
C	-2.389570	1.455408	-1.474632
C	-4.591876	0.471504	0.554216
C	-4.342780	1.398872	1.709515
C	-3.170757	1.674932	2.268344
H	1.847178	-0.204026	0.956915
H	2.741983	0.722542	-1.851919
H	1.229258	2.826295	1.597996
H	0.411300	3.023951	0.053357
H	0.199649	1.543196	0.992818
H	3.567985	3.203661	0.654834
H	4.047809	2.369722	-0.823048
H	2.776433	3.582269	-0.871829
H	4.692256	0.699425	0.689385
H	-1.356066	-1.230416	-2.001433
H	6.433902	-0.825551	0.925780
H	5.923219	-2.401615	1.535340
H	6.258314	-2.200076	-0.170371
H	2.488627	-2.218356	-0.137043
H	3.908567	-3.173548	-0.558505
H	3.360584	-3.119756	1.102203
H	-0.978638	-2.091674	0.805102
H	-1.776419	-2.983918	-0.482637
H	-1.520699	2.042533	-1.167925
H	-3.275365	2.057782	-1.281977
H	-2.302640	1.304090	-2.552377
H	-5.027582	1.049139	-0.266748
H	-5.368426	-0.242763	0.843906
H	-5.234197	1.881549	2.099025
H	-3.103416	2.369762	3.095811
H	-2.239833	1.233229	1.932437

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	1.432222
O1	C10	1.331196
O2	C10	1.209745
O3	C18	1.212447
C4	C5	1.490648
C4	C7	1.509422
C4	C6	1.522906
C4	C8	1.510082
C5	C6	1.520145
C5	C9	1.484632
C5	H23	1.086075
C6	C10	1.474631
C6	H24	1.084417
C7	H25	1.092136
C7	H27	1.088082
C7	H26	1.091984
C8	H30	1.091723
C8	H29	1.089995
C8	H28	1.092156
C9	C11	1.335678
C9	H31	1.086167
C11	C14	1.498189
C11	C13	1.497832
C12	H32	1.092078
C12	C15	1.521581
C12	C16	1.510267
C13	H33	1.090150
C13	H34	1.093422
C13	H35	1.093407
C14	H37	1.092908
C14	H36	1.089491
C14	H38	1.094005
C15	H40	1.090574
C15	C18	1.510246
C15	H39	1.092544
C16	C17	1.342035
C16	C19	1.482735
C17	C18	1.467810
C17	C20	1.489411
C19	H43	1.091782
C19	H42	1.088395
C19	H41	1.092576
C20	H44	1.094296
C20	H45	1.094133
C20	C21	1.502257
C21	C22	1.327455
C21	H46	1.085965
C22	H47	1.082601
C22	H48	1.083769

Solvation input


CPCM Dielectric	-0.02995816Eh
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	-965.42555972	Eh
Nuclear Repulsion	1849.46117497	Eh
Electronic Energy	-2814.88673469	Eh
One Electron Energy	-4984.66186384	Eh
Two Electron Energy	2169.77512916	Eh
Potential Energy	-1926.41457350	Eh
Kinetic Energy	960.98901378	Eh
Virial Ratio	2.00461665
Dispersion correction	-0.025263937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.79159	-15.77568	1.01591
y	8.52930	-7.39593	1.13338
z	5.08221	-5.16783	-0.08562
μ [Debye]			3.87484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42555972	Eh
Final Single Point Energy	-965.45082366
CPCM Dielectric	-0.02995816	Eh
Nuclear Repulsion	1849.46117497	Eh
Dispersion correction	-0.025263937	Eh

Report data

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