Allethrin_CONF132_octanol

Title:	Allethrin_CONF132_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453304
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_CONF132_octanol
O	0.144373	0.228631	0.119830
O	-0.939512	-0.060823	2.061652
O	4.137761	2.392525	-0.701920
C	-2.783570	-1.876061	0.254814
C	-3.437592	-0.557548	0.480544
C	-2.005136	-0.595030	-0.014923
C	-2.452329	-2.738090	1.447626
C	-3.134887	-2.673389	-0.977661
C	-4.513364	-0.036685	-0.403230
C	-0.912920	-0.130477	0.855579
C	-4.658148	1.241964	-0.760126
C	1.302973	0.778806	0.750005
C	-5.785401	1.685045	-1.641897
C	-3.718590	2.327735	-0.332920
C	1.838260	1.950815	-0.060458
C	2.423698	-0.229803	0.764844
C	3.556589	0.281654	0.258082
C	3.307620	1.643318	-0.233287
C	2.205983	-1.587278	1.319608
C	4.893953	-0.371286	0.113550
C	4.992222	-1.083941	-1.204026
C	5.797259	-0.730974	-2.197762
H	-3.527281	-0.281520	1.529181
H	-1.861908	-0.367696	-1.065191
H	-2.302796	-2.166234	2.360803
H	-3.273057	-3.434358	1.632637
H	-1.553786	-3.333014	1.270605
H	-2.319075	-3.350560	-1.238637
H	-4.024847	-3.282471	-0.806190
H	-3.325924	-2.041517	-1.845265
H	-5.244474	-0.759066	-0.756671
H	1.064122	1.076306	1.773703
H	-6.416428	0.853427	-1.955653
H	-6.418754	2.415531	-1.131673
H	-5.408545	2.180284	-2.540865
H	-4.272436	3.184216	0.059257
H	-3.011308	2.012794	0.432329
H	-3.143459	2.699199	-1.186054
H	1.686262	2.918338	0.418428
H	1.368499	1.994776	-1.046267
H	3.135173	-2.143875	1.428589
H	1.549316	-2.166819	0.665161
H	1.715582	-1.539367	2.293739
H	5.680390	0.382750	0.189852
H	5.051788	-1.081382	0.929118
H	4.328738	-1.935383	-1.329445
H	5.812960	-1.281578	-3.130186
H	6.469152	0.116179	-2.120215

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	1.337219
O1	C12	1.429044
O2	C10	1.208375
O3	C18	1.212461
C4	C7	1.508514
C4	C5	1.489018
C4	C8	1.509354
C4	C6	1.523075
C5	C6	1.516187
C5	H23	1.088060
C5	C9	1.486486
C6	H24	1.084093
C6	C10	1.471910
C7	H25	1.087783
C7	H27	1.092085
C7	H26	1.092068
C8	H28	1.091887
C8	H30	1.090181
C8	H29	1.091976
C9	C11	1.335395
C9	H31	1.086866
C11	C14	1.498056
C11	C13	1.498179
C12	H32	1.092481
C12	C15	1.522165
C12	C16	1.507825
C13	H35	1.093355
C13	H34	1.093195
C13	H33	1.090058
C14	H37	1.088596
C14	H36	1.092752
C14	H38	1.093892
C15	C18	1.511107
C15	H40	1.092899
C15	H39	1.090200
C16	C19	1.482532
C16	C17	1.342326
C17	C18	1.468863
C17	C20	1.495247
C19	H42	1.093334
C19	H43	1.091659
C19	H41	1.088610
C20	C21	1.501180
C20	H45	1.092840
C20	H44	1.092188
C21	C22	1.326718
C21	H46	1.086690
C22	H47	1.082971
C22	H48	1.084030

Solvation input


CPCM Dielectric	-0.02851657Eh
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	-965.42819358	Eh
Nuclear Repulsion	1796.05029527	Eh
Electronic Energy	-2761.47848886	Eh
One Electron Energy	-4878.19410087	Eh
Two Electron Energy	2116.71561202	Eh
Potential Energy	-1926.42115122	Eh
Kinetic Energy	960.99295764	Eh
Virial Ratio	2.00461526
Dispersion correction	-0.022987507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.90779	15.50926	-1.39853
y	-8.64459	7.27889	-1.36570
z	-4.78417	4.71431	-0.06986
μ [Debye]			4.97174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42819358	Eh
Final Single Point Energy	-965.45118109
CPCM Dielectric	-0.02851657	Eh
Nuclear Repulsion	1796.05029527	Eh
Dispersion correction	-0.022987507	Eh

Report data

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