Bioallethrin_S_CONF176_octanol

Title:	Bioallethrin_S_CONF176_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454170
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_CONF176_octanol
O	-0.391108	0.044324	-0.894222
O	0.627438	1.832409	-0.007720
O	-4.949053	-0.757191	-1.202667
C	3.049041	0.823732	-1.731306
C	3.223230	0.389650	-0.308019
C	1.917239	0.093998	-1.029127
C	2.942288	2.299401	-2.030085
C	3.745209	0.057078	-2.830543
C	4.085888	-0.736178	0.097160
C	0.686464	0.772793	-0.585235
C	4.921874	-0.723332	1.139583
C	-1.689173	0.516791	-0.524135
C	5.743057	-1.927078	1.487687
C	5.097731	0.476904	2.033030
C	-2.715595	0.121963	-1.575429
C	-2.163284	-0.140060	0.750616
C	-3.389151	-0.668433	0.605724
C	-3.849216	-0.477294	-0.775747
C	-1.337575	-0.089539	1.981400
C	-4.269410	-1.294498	1.639884
C	-5.192717	-0.267293	2.230064
C	-6.509491	-0.250232	2.068628
H	3.154031	1.200903	0.409918
H	1.771130	-0.932574	-1.346847
H	3.929867	2.693785	-2.277693
H	2.294722	2.478357	-2.891053
H	2.560626	2.882524	-1.195366
H	4.787547	0.372819	-2.911982
H	3.737754	-1.020735	-2.672732
H	3.267173	0.249512	-3.792993
H	4.016953	-1.642446	-0.497072
H	-1.663570	1.600352	-0.387684
H	5.519988	-2.272647	2.501037
H	5.569900	-2.758199	0.803837
H	6.811261	-1.693971	1.472042
H	4.163618	0.768607	2.517950
H	5.819376	0.277744	2.825269
H	5.457016	1.349071	1.483297
H	-2.318869	-0.640382	-2.250804
H	-3.055556	0.958117	-2.186448
H	-1.146643	0.946217	2.270800
H	-0.363341	-0.558032	1.824676
H	-1.816400	-0.591357	2.819872
H	-4.848473	-2.104343	1.190871
H	-3.659593	-1.738609	2.430241
H	-4.713851	0.516433	2.810510
H	-7.119694	0.526163	2.512950
H	-7.027936	-1.006808	1.491192

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	1.430092
O1	C10	1.336900
O2	C10	1.208219
O3	C18	1.212536
C4	C7	1.509392
C4	C5	1.498171
C4	C6	1.518731
C4	C8	1.510209
C5	H23	1.085520
C5	C9	1.475072
C5	C6	1.520861
C6	H24	1.084502
C6	C10	1.473978
C7	H27	1.087407
C7	H26	1.092077
C7	H25	1.091861
C8	H29	1.089330
C8	H30	1.091723
C8	H28	1.092151
C9	C11	1.336295
C9	H31	1.085903
C11	C13	1.498173
C11	C14	1.506566
C12	C16	1.510372
C12	H32	1.092419
C12	C15	1.521397
C13	H34	1.090136
C13	H35	1.093455
C13	H33	1.093643
C14	H37	1.089990
C14	H36	1.092156
C14	H38	1.091773
C15	H40	1.089987
C15	C18	1.511191
C15	H39	1.093020
C16	C19	1.482962
C16	C17	1.342729
C17	C20	1.495426
C17	C18	1.468556
C19	H41	1.092244
C19	H42	1.092328
C19	H43	1.088177
C20	H45	1.092600
C20	C21	1.501985
C20	H44	1.092143
C21	C22	1.326743
C21	H46	1.086488
C22	H48	1.083801
C22	H47	1.082848

Solvation input


CPCM Dielectric	-0.02943420Eh
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	-965.42838209	Eh
Nuclear Repulsion	1771.08989860	Eh
Electronic Energy	-2736.51828069	Eh
One Electron Energy	-4828.38923698	Eh
Two Electron Energy	2091.87095629	Eh
Potential Energy	-1926.40735956	Eh
Kinetic Energy	960.97897747	Eh
Virial Ratio	2.00463007
Dispersion correction	-0.021852936	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.37999	-21.18247	2.19752
y	-0.55877	0.26743	-0.29134
z	6.08091	-5.46861	0.61230
μ [Debye]			5.84553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42838209	Eh
Final Single Point Energy	-965.45023503
CPCM Dielectric	-0.0294342	Eh
Nuclear Repulsion	1771.0898986	Eh
Dispersion correction	-0.021852936	Eh

Report data

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