Allethrin_RR_CONF91_octanol

Title:	Allethrin_RR_CONF91_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453556
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RR_CONF91_octanol
O	0.039612	0.654259	-0.796382
O	0.531775	2.823177	-1.057633
O	-3.979059	-1.490022	-1.577869
C	3.058170	0.319578	-1.489698
C	2.733586	-0.024528	-0.065078
C	2.292238	1.310476	-0.629157
C	4.466833	0.717979	-1.858580
C	2.359178	-0.441046	-2.590394
C	3.749585	-0.035942	1.007039
C	0.881529	1.683984	-0.854172
C	3.963663	-1.016064	1.890702
C	-1.360368	0.853043	-1.009996
C	5.011851	-0.871052	2.952895
C	3.213074	-2.312622	1.930130
C	-1.930256	-0.251707	-1.880464
C	-2.101032	0.739405	0.296169
C	-3.128788	-0.135637	0.223957
C	-3.146473	-0.734530	-1.126198
C	-1.675685	1.571934	1.447005
C	-4.072781	-0.427703	1.291790
C	-5.056108	-1.333850	1.278942
C	-5.973974	-1.563832	2.429040
H	1.941635	-0.757339	0.037520
H	2.879361	2.169785	-0.321946
H	4.945758	1.340788	-1.103856
H	5.089200	-0.168251	-2.000149
H	4.473448	1.277789	-2.795986
H	1.396403	-0.849281	-2.289961
H	2.199080	0.191649	-3.466218
H	2.980179	-1.282092	-2.905909
H	4.367847	0.854023	1.085020
H	-1.533490	1.838234	-1.449402
H	5.767453	-1.657288	2.871655
H	5.521599	0.091077	2.901625
H	4.575123	-0.967012	3.950923
H	3.908394	-3.155793	1.928541
H	2.632778	-2.397291	2.853003
H	2.529236	-2.452216	1.094875
H	-1.227653	-1.083865	-1.975324
H	-2.190619	0.074311	-2.887488
H	-0.691253	1.258792	1.804670
H	-2.362053	1.517933	2.288704
H	-1.582112	2.618723	1.150101
H	-3.948162	0.160265	2.196512
H	-5.223735	-1.952014	0.406301
H	-5.922442	-2.601234	2.768646
H	-5.745348	-0.917034	3.276369
H	-7.013367	-1.390057	2.139152

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	1.331352
O1	C12	1.430066
O2	C10	1.208919
O3	C18	1.211600
C4	C6	1.519560
C4	C7	1.509678
C4	C5	1.501102
C4	C8	1.509527
C5	C6	1.514995
C5	C9	1.477098
C5	H23	1.083847
C6	H24	1.085129
C6	C10	1.476564
C7	H26	1.092147
C7	H25	1.089435
C7	H27	1.091861
C8	H28	1.088049
C8	H30	1.092040
C8	H29	1.092246
C9	H31	1.086447
C9	C11	1.336910
C11	C14	1.498666
C11	C13	1.499327
C12	C16	1.505843
C12	H32	1.092543
C12	C15	1.517550
C13	H35	1.093618
C13	H33	1.093481
C13	H34	1.090029
C14	H36	1.092891
C14	H37	1.093438
C14	H38	1.088472
C15	H40	1.090034
C15	H39	1.093223
C15	C18	1.510370
C16	C19	1.482716
C16	C17	1.351738
C17	C18	1.477127
C17	C20	1.454886
C19	H43	1.092097
C19	H41	1.093201
C19	H42	1.087416
C20	C21	1.337236
C20	H44	1.086167
C21	C22	1.489327
C21	H45	1.082464
C22	H46	1.092790
C22	H48	1.092964
C22	H47	1.090222

Solvation input


CPCM Dielectric	-0.02813906Eh
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	-965.43466277	Eh
Nuclear Repulsion	1792.60844005	Eh
Electronic Energy	-2758.04310282	Eh
One Electron Energy	-4871.22107669	Eh
Two Electron Energy	2113.17797387	Eh
Potential Energy	-1926.42560509	Eh
Kinetic Energy	960.99094232	Eh
Virial Ratio	2.00462410
Dispersion correction	-0.021819060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.38917	-14.99199	1.39718
y	-7.70250	7.45224	-0.25026
z	11.13909	-10.00218	1.13690
μ [Debye]			4.62251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43466277	Eh
Final Single Point Energy	-965.45648183
CPCM Dielectric	-0.02813906	Eh
Nuclear Repulsion	1792.60844005	Eh
Dispersion correction	-0.021819060	Eh

Report data

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