Allethrin_RS_CONF229_octanol

Title:	Allethrin_RS_CONF229_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453737
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_CONF229_octanol
O	0.120482	0.992999	0.720471
O	1.068103	2.218407	-0.882833
O	-2.538978	-1.782965	-1.490400
C	3.799328	1.438555	0.346363
C	3.225401	0.052826	0.332673
C	2.405656	1.232004	0.865861
C	4.088703	2.168420	-0.943741
C	4.831382	1.724283	1.413975
C	2.822313	-0.631892	-0.922164
C	1.169601	1.565207	0.126011
C	1.975676	-1.664553	-0.987489
C	-1.157825	1.117298	0.084425
C	1.294456	-2.258855	0.206936
C	1.652491	-2.325684	-2.292323
C	-1.279419	0.266941	-1.175159
C	-2.155195	0.529712	1.052653
C	-2.745292	-0.568710	0.558040
C	-2.234896	-0.837438	-0.794757
C	-2.379385	1.183418	2.363860
C	-3.797895	-1.432544	1.173667
C	-5.153809	-1.053933	0.651903
C	-5.894163	-1.809908	-0.148761
H	3.579330	-0.606395	1.120089
H	2.278330	1.245624	1.943764
H	4.033316	3.248238	-0.796342
H	5.105560	1.936488	-1.267412
H	3.421652	1.915938	-1.762760
H	4.864893	2.789757	1.650926
H	4.621753	1.186150	2.339860
H	5.827276	1.428129	1.078364
H	3.267717	-0.278400	-1.847234
H	-1.371184	2.173721	-0.100050
H	0.219431	-2.358079	0.029853
H	1.432656	-1.680033	1.119517
H	1.666509	-3.271600	0.394473
H	1.948108	-3.378585	-2.282543
H	2.151524	-1.845259	-3.133908
H	0.575369	-2.311694	-2.481953
H	-0.330310	-0.140852	-1.526225
H	-1.704202	0.839882	-2.002404
H	-3.086642	0.641182	2.988491
H	-1.443937	1.286923	2.917539
H	-2.765755	2.195187	2.215195
H	-3.777167	-1.332499	2.261082
H	-3.589400	-2.480461	0.946273
H	-5.518217	-0.075250	0.951490
H	-6.861372	-1.476410	-0.503054
H	-5.566499	-2.789666	-0.477033

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	C12	1.433204
O1	C10	1.334712
O2	C10	1.206125
O3	C18	1.212603
C4	C8	1.512141
C4	C6	1.501620
C4	C7	1.510235
C4	C5	1.499941
C5	C9	1.485239
C5	H23	1.086215
C5	C6	1.531905
C6	H24	1.085483
C6	C10	1.478592
C7	H25	1.091238
C7	H26	1.092041
C7	H27	1.086046
C8	H29	1.091235
C8	H28	1.092018
C8	H30	1.091855
C9	C11	1.336956
C9	H31	1.085862
C11	C14	1.498044
C11	C13	1.497968
C12	C15	1.524613
C12	H32	1.093427
C12	C16	1.509129
C13	H35	1.095101
C13	H34	1.089467
C13	H33	1.094021
C14	H36	1.093657
C14	H37	1.090003
C14	H38	1.093777
C15	H39	1.091032
C15	H40	1.092262
C15	C18	1.509071
C16	C19	1.482180
C16	C17	1.341412
C17	C20	1.494382
C17	C18	1.470639
C19	H42	1.091942
C19	H43	1.093188
C19	H41	1.088300
C20	H44	1.092204
C20	C21	1.501362
C20	H45	1.092386
C21	C22	1.326908
C21	H46	1.086446
C22	H47	1.082699
C22	H48	1.083998

Solvation input


CPCM Dielectric	-0.02978564Eh
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	-965.42364869	Eh
Nuclear Repulsion	1879.72114791	Eh
Electronic Energy	-2845.14479660	Eh
One Electron Energy	-5046.10188525	Eh
Two Electron Energy	2200.95708865	Eh
Potential Energy	-1926.41231757	Eh
Kinetic Energy	960.98866888	Eh
Virial Ratio	2.00461502
Dispersion correction	-0.026338734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.96476	-8.59670	0.36806
y	-3.24751	3.94643	0.69892
z	3.49157	-1.33281	2.15877
μ [Debye]			5.84295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42364869	Eh
Final Single Point Energy	-965.44998742
CPCM Dielectric	-0.02978564	Eh
Nuclear Repulsion	1879.72114791	Eh
Dispersion correction	-0.026338734	Eh

Report data

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