Allethrin_RS_CONF115_octanol

Title:	Allethrin_RS_CONF115_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453697
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_RS_CONF115_octanol
O	-0.061435	0.587756	0.516381
O	1.053423	-0.922950	-0.705161
O	-4.507799	0.429816	1.829419
C	3.324583	1.202242	-0.764016
C	3.588304	0.363809	0.434771
C	2.194835	0.969322	0.226745
C	3.286789	0.594286	-2.144139
C	3.882286	2.606481	-0.758108
C	3.831803	-1.096615	0.374691
C	1.045482	0.098221	-0.060127
C	3.626306	-1.915448	1.409083
C	-1.289736	-0.131438	0.398522
C	3.056178	-1.419866	2.708175
C	3.911143	-3.381911	1.321563
C	-2.119404	0.029048	1.664009
C	-2.153078	0.431700	-0.703657
C	-3.398992	0.688460	-0.273704
C	-3.497707	0.386690	1.159135
C	-1.635631	0.574504	-2.085518
C	-4.567776	1.146409	-1.077001
C	-5.250564	0.064621	-1.863965
C	-4.878376	-1.205809	-1.958574
H	4.116615	0.868436	1.240879
H	1.957067	1.813125	0.863719
H	4.285140	0.632311	-2.584873
H	2.960755	-0.441490	-2.164696
H	2.621375	1.164247	-2.795750
H	4.909887	2.610627	-1.127705
H	3.296222	3.265797	-1.401555
H	3.890309	3.039764	0.243073
H	4.218743	-1.506573	-0.553115
H	-1.085265	-1.185673	0.195916
H	3.151266	-2.163616	3.499784
H	1.990913	-1.189799	2.610840
H	3.544226	-0.506972	3.054790
H	3.010982	-3.967551	1.528292
H	4.652208	-3.685059	2.066183
H	4.282471	-3.671846	0.338460
H	-1.744805	0.850597	2.280296
H	-2.141987	-0.865037	2.287220
H	-0.753586	1.218462	-2.114786
H	-1.330138	-0.396575	-2.481710
H	-2.379337	0.995006	-2.759751
H	-4.264167	1.936892	-1.770628
H	-5.305174	1.614621	-0.418442
H	-6.133833	0.392619	-2.404111
H	-5.444542	-1.904194	-2.561794
H	-4.010488	-1.603730	-1.446361

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	1.340623
O1	C12	1.428235
O2	C10	1.207858
O3	C18	1.213024
C4	C8	1.510945
C4	C6	1.520589
C4	C5	1.486475
C4	C7	1.508568
C5	C6	1.533518
C5	H23	1.087921
C5	C9	1.481803
C6	H24	1.083639
C6	C10	1.470417
C7	H26	1.086072
C7	H27	1.091892
C7	H25	1.091969
C8	H30	1.090945
C8	H29	1.091876
C8	H28	1.092054
C9	C11	1.335172
C9	H31	1.085639
C11	C14	1.496431
C11	C13	1.502760
C12	C15	1.521697
C12	H32	1.092826
C12	C16	1.509067
C13	H33	1.090344
C13	H34	1.094164
C13	H35	1.091654
C14	H36	1.093618
C14	H38	1.090155
C14	H37	1.093405
C15	C18	1.510803
C15	H40	1.090087
C15	H39	1.093196
C16	C17	1.342791
C16	C19	1.482459
C17	C20	1.490322
C17	C18	1.467596
C19	H43	1.088352
C19	H41	1.092493
C19	H42	1.092377
C20	H44	1.094605
C20	H45	1.093928
C20	C21	1.501924
C21	H46	1.086050
C21	C22	1.327203
C22	H48	1.083482
C22	H47	1.082663

Solvation input


CPCM Dielectric	-0.03000307Eh
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	-965.42485815	Eh
Nuclear Repulsion	1827.11266090	Eh
Electronic Energy	-2792.53751904	Eh
One Electron Energy	-4940.65774228	Eh
Two Electron Energy	2148.12022324	Eh
Potential Energy	-1926.40939444	Eh
Kinetic Energy	960.98453629	Eh
Virial Ratio	2.00462060
Dispersion correction	-0.023994514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.29753	-15.60781	1.68972
y	-2.42633	3.22648	0.80016
z	-5.62563	4.91327	-0.71236
μ [Debye]			5.08541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42485815	Eh
Final Single Point Energy	-965.44885266
CPCM Dielectric	-0.03000307	Eh
Nuclear Repulsion	1827.1126609	Eh
Dispersion correction	-0.023994514	Eh

Report data

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