Bioallethrin_CONF203_octanol

Title:	Bioallethrin_CONF203_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453956
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_CONF203_octanol
O	-0.538475	-0.227085	0.292679
O	0.665056	0.468461	2.039037
O	-4.591685	1.789009	0.634159
C	2.656371	1.385620	-0.202406
C	3.131711	0.079871	0.357688
C	1.697638	0.208783	-0.109160
C	3.083938	1.775714	-1.595940
C	2.518827	2.566863	0.725053
C	4.043377	-0.814194	-0.393625
C	0.596197	0.175977	0.868823
C	5.314911	-1.078828	-0.080182
C	-1.715140	-0.287834	1.106251
C	6.035188	-0.483074	1.089793
C	6.134842	-2.014792	-0.915484
C	-2.372902	1.072194	1.306587
C	-2.722272	-1.104588	0.340904
C	-3.856929	-0.425439	0.118471
C	-3.736773	0.930268	0.669660
C	-2.399217	-2.489403	-0.075932
C	-5.066330	-0.883085	-0.620259
C	-4.955444	-0.767713	-2.113671
C	-3.889846	-0.377229	-2.802001
H	3.250544	0.077961	1.436946
H	1.463592	-0.260207	-1.058998
H	4.085289	2.211627	-1.576902
H	3.105939	0.932283	-2.285317
H	2.406512	2.524181	-2.011800
H	1.700782	3.220216	0.414042
H	2.347554	2.283318	1.760936
H	3.436108	3.158612	0.697657
H	3.630368	-1.289310	-1.279112
H	-1.477329	-0.775495	2.055615
H	6.913443	0.073691	0.752108
H	6.407291	-1.264442	1.757813
H	5.423345	0.197462	1.679214
H	5.572307	-2.415547	-1.758916
H	6.496000	-2.858576	-0.321205
H	7.023072	-1.514078	-1.310220
H	-1.819092	1.878955	0.821290
H	-2.473892	1.339526	2.359446
H	-3.269226	-3.018503	-0.460845
H	-1.636584	-2.489356	-0.858370
H	-1.989293	-3.059451	0.760550
H	-5.938558	-0.310371	-0.291265
H	-5.295272	-1.923589	-0.369471
H	-5.854985	-1.046112	-2.654488
H	-3.913982	-0.342368	-3.883841
H	-2.958041	-0.088459	-2.330032

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	1.431828
O1	C10	1.334871
O2	C10	1.208176
O3	C18	1.212259
C4	C5	1.498210
C4	C6	1.520792
C4	C7	1.508948
C4	C8	1.508123
C5	C6	1.513648
C5	H23	1.085782
C5	C9	1.481539
C6	H24	1.084860
C6	C10	1.473329
C7	H25	1.092285
C7	H26	1.089541
C7	H27	1.091810
C8	H30	1.091935
C8	H28	1.092152
C8	H29	1.087560
C9	H31	1.086462
C9	C11	1.336068
C11	C13	1.497519
C11	C14	1.498681
C12	C15	1.523962
C12	H32	1.093462
C12	C16	1.505708
C13	H33	1.093321
C13	H34	1.093274
C13	H35	1.088530
C14	H37	1.093423
C14	H36	1.090150
C14	H38	1.093382
C15	H39	1.092283
C15	H40	1.090953
C15	C18	1.511940
C16	C19	1.481833
C16	C17	1.340957
C17	C20	1.489232
C17	C18	1.468396
C19	H43	1.092106
C19	H42	1.092620
C19	H41	1.088586
C20	H45	1.094513
C20	C21	1.501961
C20	H44	1.094084
C21	C22	1.327319
C21	H46	1.085893
C22	H47	1.082671
C22	H48	1.083699

Solvation input


CPCM Dielectric	-0.02983489Eh
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	-965.43014231	Eh
Nuclear Repulsion	1786.04014357	Eh
Electronic Energy	-2751.47028588	Eh
One Electron Energy	-4858.32994886	Eh
Two Electron Energy	2106.85966299	Eh
Potential Energy	-1926.43145430	Eh
Kinetic Energy	961.00131200	Eh
Virial Ratio	2.00460856
Dispersion correction	-0.022540504	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.16040	-22.70155	1.45885
y	-4.21482	2.41154	-1.80329
z	-8.34888	7.53162	-0.81725
μ [Debye]			6.25096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43014231	Eh
Final Single Point Energy	-965.45268281
CPCM Dielectric	-0.02983489	Eh
Nuclear Repulsion	1786.04014357	Eh
Dispersion correction	-0.022540504	Eh

Report data

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