Bioallethrin_CONF366_octanol

Title:	Bioallethrin_CONF366_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453990
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_CONF366_octanol
O	-0.008452	0.157210	0.499225
O	0.223694	-0.470687	2.634286
O	-3.606970	2.042508	-1.671881
C	2.468419	-1.581952	-0.001438
C	2.825918	-0.127399	-0.001739
C	2.066652	-0.714591	1.180088
C	3.522067	-2.623253	0.295420
C	1.449263	-2.071793	-1.002313
C	4.204359	0.360712	0.192096
C	0.682012	-0.339543	1.522306
C	4.722350	1.497865	-0.285398
C	-1.372191	0.549836	0.676792
C	3.975638	2.508941	-1.102013
C	6.158326	1.848439	-0.032969
C	-1.684453	1.736814	-0.222420
C	-2.313151	-0.541720	0.225109
C	-3.189163	-0.093942	-0.688053
C	-2.931583	1.323859	-0.966486
C	-2.255023	-1.895449	0.826598
C	-4.321013	-0.826250	-1.321552
C	-5.616707	-0.734192	-0.569070
C	-5.810831	-0.145009	0.604236
H	2.213705	0.467861	-0.669091
H	2.655014	-0.891090	2.073793
H	3.049607	-3.557798	0.604899
H	4.117951	-2.834330	-0.595160
H	4.205226	-2.328915	1.091187
H	0.771494	-1.295740	-1.350423
H	1.968060	-2.462190	-1.880690
H	0.851750	-2.888785	-0.590574
H	4.858554	-0.275562	0.780880
H	-1.556047	0.786337	1.727539
H	4.105588	3.509150	-0.680988
H	2.906067	2.321015	-1.170650
H	4.371123	2.552930	-2.120535
H	6.696137	1.998012	-0.973492
H	6.680861	1.075872	0.531715
H	6.243872	2.787333	0.521491
H	-0.881794	1.914168	-0.942898
H	-1.839670	2.665671	0.327083
H	-3.024752	-2.554760	0.429785
H	-1.286170	-2.369236	0.651133
H	-2.384306	-1.835908	1.909691
H	-4.067596	-1.882233	-1.453592
H	-4.482037	-0.444050	-2.334329
H	-6.459056	-1.210879	-1.061753
H	-6.791523	-0.134947	1.062943
H	-5.018127	0.353944	1.149550

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	1.430199
O1	C10	1.330488
O2	C10	1.209857
O3	C18	1.212512
C4	C5	1.497842
C4	C7	1.510830
C4	C8	1.510091
C4	C6	1.519781
C5	H23	1.083743
C5	C9	1.475101
C5	C6	1.522496
C6	H24	1.084449
C6	C10	1.474789
C7	H25	1.091957
C7	H27	1.089305
C7	H26	1.092137
C8	H28	1.087571
C8	H29	1.092294
C8	H30	1.092715
C9	C11	1.337697
C9	H31	1.086040
C11	C14	1.499550
C11	C13	1.498904
C12	H32	1.092614
C12	C15	1.521515
C12	C16	1.510271
C13	H33	1.092963
C13	H34	1.088122
C13	H35	1.093495
C14	H38	1.093739
C14	H37	1.090308
C14	H36	1.093708
C15	H40	1.090331
C15	C18	1.509801
C15	H39	1.093071
C16	C19	1.482481
C16	C17	1.342299
C17	C18	1.467662
C17	C20	1.489524
C19	H41	1.088409
C19	H42	1.092675
C19	H43	1.092405
C20	H44	1.093963
C20	C21	1.501175
C20	H45	1.094405
C21	C22	1.327203
C21	H46	1.086057
C22	H48	1.083836
C22	H47	1.082714

Solvation input


CPCM Dielectric	-0.03154245Eh
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	-965.42723821	Eh
Nuclear Repulsion	1816.44525072	Eh
Electronic Energy	-2781.87248893	Eh
One Electron Energy	-4918.64046174	Eh
Two Electron Energy	2136.76797280	Eh
Potential Energy	-1926.41239112	Eh
Kinetic Energy	960.98515291	Eh
Virial Ratio	2.00462243
Dispersion correction	-0.023754299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.16853	-15.76396	1.40458
y	-5.99407	4.73533	-1.25874
z	-3.75498	3.44371	-0.31127
μ [Debye]			4.85886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42723821	Eh
Final Single Point Energy	-965.45099251
CPCM Dielectric	-0.03154245	Eh
Nuclear Repulsion	1816.44525072	Eh
Dispersion correction	-0.023754299	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License