Allethrin_RR_CONF144_octanol

Title:	Allethrin_RR_CONF144_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453513
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_CONF144_octanol
O	0.110261	-0.921554	0.128730
O	0.758981	-2.805796	1.128132
O	-4.237135	-0.505560	1.597142
C	2.581274	0.189252	1.711701
C	2.724891	0.247671	0.218292
C	2.335785	-1.058263	0.880974
C	3.810202	0.167526	2.588193
C	1.424572	0.925709	2.342772
C	4.029381	0.348188	-0.463821
C	1.007897	-1.688767	0.737760
C	4.317996	1.116268	-1.520378
C	-1.211639	-1.436742	-0.048904
C	5.690197	1.104312	-2.125012
C	3.353920	2.040147	-2.200561
C	-2.047230	-1.446177	1.220534
C	-1.921391	-0.493250	-0.980928
C	-3.094484	-0.055312	-0.473701
C	-3.273991	-0.634424	0.873805
C	-1.311081	-0.191609	-2.298190
C	-4.035298	0.826487	-1.147328
C	-5.170734	1.329096	-0.651134
C	-6.073670	2.232223	-1.417104
H	1.908704	0.764265	-0.272262
H	3.120481	-1.803008	0.965058
H	4.205872	1.177044	2.720598
H	3.564335	-0.222109	3.578190
H	4.611003	-0.451919	2.185857
H	1.743434	1.928566	2.634616
H	0.572090	1.042913	1.676463
H	1.081044	0.417098	3.246421
H	4.823845	-0.279089	-0.069353
H	-1.151233	-2.430628	-0.503267
H	5.650843	0.825547	-3.181638
H	6.146832	2.097178	-2.086378
H	6.359070	0.407423	-1.619696
H	3.237220	1.766994	-3.251905
H	2.362866	2.057238	-1.752775
H	3.734697	3.064267	-2.191786
H	-1.529317	-0.968585	2.056321
H	-2.328325	-2.448437	1.544317
H	-1.098340	-1.118067	-2.836145
H	-0.355335	0.321381	-2.175566
H	-1.940189	0.429802	-2.930463
H	-3.769582	1.102816	-2.163568
H	-5.483290	1.090850	0.357547
H	-6.203831	3.185468	-0.898523
H	-5.699455	2.439101	-2.420099
H	-7.072228	1.797666	-1.509397

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	1.328640
O1	C12	1.429822
O2	C10	1.209175
O3	C18	1.211391
C4	C7	1.509627
C4	C5	1.501436
C4	C6	1.518771
C4	C8	1.509496
C5	H23	1.083362
C5	C9	1.475492
C5	C6	1.515261
C6	C10	1.476933
C6	H24	1.085110
C7	H26	1.091952
C7	H27	1.089435
C7	H25	1.092343
C8	H28	1.092048
C8	H30	1.092373
C8	H29	1.088315
C9	H31	1.086395
C9	C11	1.337744
C11	C13	1.499554
C11	C14	1.498547
C12	H32	1.094488
C12	C16	1.504192
C12	C15	1.519794
C13	H34	1.093522
C13	H33	1.093489
C13	H35	1.090133
C14	H38	1.092653
C14	H36	1.092500
C14	H37	1.087655
C15	C18	1.511326
C15	H39	1.093100
C15	H40	1.090126
C16	C17	1.351006
C16	C19	1.482783
C17	C20	1.454811
C17	C18	1.477622
C19	H41	1.092236
C19	H43	1.087059
C19	H42	1.091625
C20	C21	1.337176
C20	H44	1.086143
C21	C22	1.489175
C21	H45	1.082539
C22	H46	1.092952
C22	H47	1.090337
C22	H48	1.092921

Solvation input


CPCM Dielectric	-0.02929045Eh
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	-965.43583710	Eh
Nuclear Repulsion	1798.31304638	Eh
Electronic Energy	-2763.74888348	Eh
One Electron Energy	-4882.61033695	Eh
Two Electron Energy	2118.86145348	Eh
Potential Energy	-1926.43611463	Eh
Kinetic Energy	961.00027753	Eh
Virial Ratio	2.00461557
Dispersion correction	-0.022149336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.38841	-13.97048	1.41793
y	15.86472	-14.52403	1.34069
z	-8.59815	6.81315	-1.78500
μ [Debye]			6.72219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4358371	Eh
Final Single Point Energy	-965.45798643
CPCM Dielectric	-0.02929045	Eh
Nuclear Repulsion	1798.31304638	Eh
Dispersion correction	-0.022149336	Eh

Report data

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