Bioallethrin_S_CONF40_octanol

Title:	Bioallethrin_S_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454212
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_CONF40_octanol
O	-0.307455	-0.013593	-1.039305
O	0.549789	1.999238	-0.550169
O	-4.789578	-1.186433	-1.267901
C	3.080596	0.821501	-2.012797
C	3.253895	0.774022	-0.535739
C	1.992785	0.189963	-1.154186
C	2.849394	2.152068	-2.686184
C	3.854715	-0.147735	-2.873589
C	4.232229	-0.115896	0.139446
C	0.703651	0.848320	-0.886208
C	4.123383	-0.538082	1.402147
C	-1.642719	0.404833	-0.748930
C	5.168988	-1.409198	2.027947
C	2.967524	-0.189801	2.288756
C	-2.624299	-0.197764	-1.742904
C	-2.080453	-0.119884	0.596148
C	-3.262717	-0.752011	0.520384
C	-3.719312	-0.773034	-0.874936
C	-1.262828	0.128021	1.807025
C	-4.072460	-1.324918	1.642335
C	-4.746052	-0.254387	2.448449
C	-4.612634	-0.105284	3.760454
H	3.077829	1.723743	-0.036654
H	1.941800	-0.891522	-1.209091
H	3.804959	2.567765	-3.012517
H	2.222501	2.038992	-3.573051
H	2.381830	2.887852	-2.035645
H	4.856890	0.235700	-3.077525
H	3.962288	-1.129990	-2.413240
H	3.356059	-0.289591	-3.834325
H	5.104260	-0.419332	-0.433047
H	-1.699551	1.495677	-0.752273
H	5.984300	-1.633589	1.340198
H	5.597532	-0.934256	2.914663
H	4.740222	-2.357209	2.363785
H	3.311243	0.331333	3.186394
H	2.225113	0.442098	1.803699
H	2.462172	-1.095182	2.635973
H	-2.163085	-1.009535	-2.311540
H	-3.018016	0.523425	-2.459260
H	-1.086610	1.197664	1.940559
H	-0.280425	-0.342445	1.716703
H	-1.733905	-0.254651	2.709704
H	-4.832097	-1.989970	1.221542
H	-3.444511	-1.939718	2.290774
H	-5.383096	0.429702	1.894971
H	-5.127556	0.683137	4.294741
H	-3.987903	-0.765865	4.351308

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	1.429100
O1	C10	1.337411
O2	C10	1.208804
O3	C18	1.212761
C4	C5	1.487947
C4	C6	1.522953
C4	C7	1.509077
C4	C8	1.509848
C5	C9	1.484913
C5	H23	1.087224
C5	C6	1.521184
C6	H24	1.084077
C6	C10	1.472112
C7	H25	1.091971
C7	H27	1.087748
C7	H26	1.091931
C8	H29	1.090100
C8	H30	1.091693
C8	H28	1.092230
C9	C11	1.335853
C9	H31	1.086398
C11	C14	1.497793
C11	C13	1.497918
C12	C16	1.508699
C12	H32	1.092329
C12	C15	1.521383
C13	H35	1.093322
C13	H34	1.093382
C13	H33	1.089993
C14	H38	1.093460
C14	H37	1.088922
C14	H36	1.093379
C15	H39	1.093178
C15	C18	1.511078
C15	H40	1.090088
C16	C19	1.481955
C16	C17	1.342785
C17	C20	1.497558
C17	C18	1.468278
C19	H41	1.092255
C19	H43	1.087741
C19	H42	1.092983
C20	H45	1.092141
C20	C21	1.499861
C20	H44	1.093805
C21	C22	1.327173
C21	H46	1.086343
C22	H47	1.082689
C22	H48	1.084327

Solvation input


CPCM Dielectric	-0.02723559Eh
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	-965.42794338	Eh
Nuclear Repulsion	1800.86990831	Eh
Electronic Energy	-2766.29785169	Eh
One Electron Energy	-4887.66416405	Eh
Two Electron Energy	2121.36631236	Eh
Potential Energy	-1926.41454710	Eh
Kinetic Energy	960.98660371	Eh
Virial Ratio	2.00462165
Dispersion correction	-0.023243861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.81272	-18.80321	2.00951
y	-0.85482	0.55490	-0.29992
z	8.77927	-8.05518	0.72409
μ [Debye]			5.48251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42794338	Eh
Final Single Point Energy	-965.45118725
CPCM Dielectric	-0.02723559	Eh
Nuclear Repulsion	1800.86990831	Eh
Dispersion correction	-0.023243861	Eh

Report data

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