Allethrin_CONF81_octanol

Title:	Allethrin_CONF81_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453379
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_CONF81_octanol
O	0.353147	0.574197	-0.266602
O	-0.612715	-0.250112	1.580004
O	4.622046	2.236521	-0.848753
C	-2.643085	-1.324725	-0.591162
C	-3.245248	-0.180030	0.167737
C	-1.870285	-0.022957	-0.444797
C	-2.229694	-2.556422	0.176557
C	-3.145068	-1.635801	-1.979976
C	-4.364353	0.626135	-0.366403
C	-0.678662	0.074266	0.418344
C	-5.550873	0.816150	0.219320
C	1.615341	0.758760	0.379630
C	-6.599734	1.671811	-0.426282
C	-5.957545	0.219596	1.532148
C	2.305316	2.000048	-0.166927
C	2.551694	-0.380103	0.056834
C	3.717998	0.061190	-0.439644
C	3.692222	1.525770	-0.531173
C	2.177053	-1.783214	0.352735
C	4.921755	-0.740411	-0.798503
C	5.803308	-1.096778	0.363637
C	5.575408	-0.830316	1.643652
H	-3.236002	-0.316027	1.244214
H	-1.812659	0.569321	-1.351871
H	-1.961668	-2.351014	1.210688
H	-3.056579	-3.269433	0.192288
H	-1.381606	-3.053286	-0.300273
H	-2.399842	-2.207307	-2.536927
H	-4.054770	-2.238135	-1.932115
H	-3.371624	-0.741262	-2.559036
H	-4.192607	1.105696	-1.326097
H	1.473400	0.825978	1.460974
H	-6.900244	2.490332	0.233628
H	-6.258459	2.107380	-1.365464
H	-7.505811	1.095304	-0.631881
H	-6.888298	-0.342913	1.422020
H	-5.217480	-0.454908	1.958296
H	-6.158658	1.002587	2.268227
H	2.340937	2.825124	0.544735
H	1.807844	2.366038	-1.068698
H	2.968315	-2.483607	0.092634
H	1.276414	-2.076852	-0.191897
H	1.954894	-1.902174	1.415549
H	4.625065	-1.664764	-1.303761
H	5.520511	-0.194355	-1.533518
H	6.708547	-1.632353	0.093298
H	6.278500	-1.139961	2.406420
H	4.694425	-0.300290	1.985910

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	1.335557
O1	C12	1.429970
O2	C10	1.207901
O3	C18	1.212682
C4	C5	1.499618
C4	C7	1.509093
C4	C8	1.509159
C4	C6	1.520935
C5	C9	1.479055
C5	C6	1.513404
C5	H23	1.085073
C6	C10	1.474595
C6	H24	1.084849
C7	H25	1.087868
C7	H26	1.091957
C7	H27	1.092471
C8	H30	1.089421
C8	H29	1.092087
C8	H28	1.091868
C9	C11	1.336790
C9	H31	1.086503
C11	C13	1.499689
C11	C14	1.498258
C12	C15	1.521705
C12	H32	1.092690
C12	C16	1.509292
C13	H33	1.093510
C13	H34	1.090070
C13	H35	1.093438
C14	H38	1.093313
C14	H36	1.093090
C14	H37	1.088234
C15	H39	1.090175
C15	H40	1.092986
C15	C18	1.510339
C16	C19	1.482105
C16	C17	1.342198
C17	C18	1.467664
C17	C20	1.490092
C19	H43	1.092282
C19	H41	1.088255
C19	H42	1.092702
C20	H44	1.094413
C20	C21	1.501567
C20	H45	1.094044
C21	H46	1.085993
C21	C22	1.327169
C22	H48	1.083605
C22	H47	1.082605

Solvation input


CPCM Dielectric	-0.02977227Eh
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	-965.42971475	Eh
Nuclear Repulsion	1780.08952627	Eh
Electronic Energy	-2745.51924102	Eh
One Electron Energy	-4846.26510294	Eh
Two Electron Energy	2100.74586192	Eh
Potential Energy	-1926.41474546	Eh
Kinetic Energy	960.98503071	Eh
Virial Ratio	2.00462513
Dispersion correction	-0.022816572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.96818	21.24483	-1.72335
y	-10.82214	9.44278	-1.37936
z	0.19377	-0.63661	-0.44284
μ [Debye]			5.72253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42971475	Eh
Final Single Point Energy	-965.45253132
CPCM Dielectric	-0.02977227	Eh
Nuclear Repulsion	1780.08952627	Eh
Dispersion correction	-0.022816572	Eh

Report data

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