Bioallethrin_CONF108_octanol

Title:	Bioallethrin_CONF108_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453927
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_CONF108_octanol
O	-0.332059	0.074637	0.932793
O	0.587665	-1.948026	1.219259
O	-4.707806	1.408824	0.666998
C	3.083344	-0.227465	2.070888
C	3.256275	-0.727617	0.679358
C	1.973864	-0.005185	1.050520
C	3.813711	1.023471	2.497310
C	2.906800	-1.220845	3.192409
C	4.207734	-0.108132	-0.279688
C	0.705668	-0.752644	1.085325
C	4.008912	-0.006710	-1.596355
C	-1.664376	-0.447451	0.932383
C	2.766729	-0.489343	-2.280290
C	5.031722	0.618582	-2.494682
C	-2.613040	0.566455	1.556144
C	-2.161998	-0.632438	-0.481736
C	-3.320848	0.012803	-0.687868
C	-3.697166	0.755202	0.521864
C	-1.408521	-1.468480	-1.446986
C	-4.149791	0.079823	-1.930142
C	-3.783053	1.289001	-2.740472
C	-4.575567	2.333124	-2.945972
H	3.128669	-1.802825	0.573191
H	1.882132	1.015774	0.697521
H	3.889463	1.760416	1.697520
H	3.300076	1.499878	3.334714
H	4.827180	0.785537	2.827511
H	3.878335	-1.442040	3.639359
H	2.269434	-0.816154	3.981364
H	2.479374	-2.166147	2.866049
H	5.141716	0.265283	0.131555
H	-1.689766	-1.401060	1.464460
H	2.209577	0.348385	-2.709557
H	2.094332	-1.032707	-1.618409
H	3.017663	-1.150190	-3.114012
H	4.606851	1.463179	-3.044053
H	5.383459	-0.092326	-3.247028
H	5.899425	0.979707	-1.942442
H	-2.116284	1.522490	1.737418
H	-3.033474	0.233408	2.505676
H	-1.206990	-2.457763	-1.032086
H	-1.942246	-1.593507	-2.387353
H	-0.438713	-1.018714	-1.676825
H	-5.208517	0.114212	-1.663517
H	-4.000741	-0.822622	-2.527666
H	-2.781083	1.287207	-3.160794
H	-4.248077	3.181630	-3.533568
H	-5.578686	2.380445	-2.537644

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	C10	1.335866
O1	C12	1.430959
O2	C10	1.208636
O3	C18	1.212303
C4	C5	1.488762
C4	C8	1.508569
C4	C7	1.510004
C4	C6	1.523649
C5	C9	1.486205
C5	H23	1.087946
C5	C6	1.517975
C6	H24	1.084150
C6	C10	1.472490
C7	H25	1.090179
C7	H27	1.092138
C7	H26	1.091801
C8	H28	1.092049
C8	H29	1.091998
C8	H30	1.087566
C9	H31	1.086684
C9	C11	1.335451
C11	C14	1.498039
C11	C13	1.497905
C12	C16	1.510490
C12	H32	1.092301
C12	C15	1.522185
C13	H35	1.093059
C13	H34	1.088783
C13	H33	1.093836
C14	H37	1.093222
C14	H36	1.093466
C14	H38	1.090087
C15	H40	1.090549
C15	H39	1.092534
C15	C18	1.510195
C16	C19	1.482701
C16	C17	1.342296
C17	C20	1.494952
C17	C18	1.468408
C19	H43	1.093455
C19	H41	1.091530
C19	H42	1.088478
C20	H44	1.092324
C20	C21	1.501081
C20	H45	1.092546
C21	H46	1.086562
C21	C22	1.326839
C22	H47	1.082812
C22	H48	1.084075

Solvation input


CPCM Dielectric	-0.02865434Eh
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	-965.42820714	Eh
Nuclear Repulsion	1808.62841721	Eh
Electronic Energy	-2774.05662435	Eh
One Electron Energy	-4903.33037867	Eh
Two Electron Energy	2129.27375432	Eh
Potential Energy	-1926.42021271	Eh
Kinetic Energy	960.99200557	Eh
Virial Ratio	2.00461627
Dispersion correction	-0.023350303	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.08356	-18.23957	1.84398
y	0.91128	-1.25080	-0.33952
z	-7.88850	7.20020	-0.68830
μ [Debye]			5.07680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42820714	Eh
Final Single Point Energy	-965.45155744
CPCM Dielectric	-0.02865434	Eh
Nuclear Repulsion	1808.62841721	Eh
Dispersion correction	-0.023350303	Eh

Report data

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