Allethrin_RS_CONF12_octanol

Title:	Allethrin_RS_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453700
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_CONF12_octanol
O	0.359700	1.120076	0.332462
O	0.938574	1.975000	2.315392
O	-3.426810	0.401793	-1.951409
C	3.409012	1.405841	-0.233134
C	3.025768	-0.027585	-0.079027
C	2.614730	0.979814	0.991539
C	2.774465	2.258276	-1.304205
C	4.845768	1.782544	0.039041
C	2.092012	-0.702576	-1.017018
C	1.236071	1.414220	1.284363
C	1.412726	-1.823530	-0.765598
C	-1.027096	1.437721	0.498483
C	1.428485	-2.519634	0.559562
C	0.555744	-2.463013	-1.814511
C	-1.650494	1.655329	-0.874032
C	-1.760944	0.249651	1.077809
C	-2.718360	-0.198147	0.250367
C	-2.706734	0.582373	-0.993242
C	-1.404985	-0.296436	2.409708
C	-3.651582	-1.350150	0.447664
C	-3.017982	-2.633681	-0.001499
C	-3.435256	-3.368409	-1.024546
H	3.825142	-0.671040	0.280603
H	3.199916	0.942235	1.903628
H	3.344324	2.171196	-2.231683
H	1.744482	1.995554	-1.532190
H	2.789371	3.310079	-1.011631
H	4.924359	2.819795	0.371343
H	5.293561	1.152122	0.808544
H	5.447894	1.677630	-0.866094
H	1.999698	-0.263974	-2.006539
H	-1.137114	2.311843	1.143770
H	0.409807	-2.660605	0.931824
H	1.991829	-1.982985	1.321436
H	1.859046	-3.520976	0.469432
H	0.592288	-1.924353	-2.761658
H	-0.489179	-2.507814	-1.495233
H	0.864125	-3.495264	-2.002621
H	-0.920865	1.559528	-1.680311
H	-2.108508	2.641112	-0.970773
H	-1.402053	0.488650	3.167597
H	-2.093111	-1.077652	2.727893
H	-0.401867	-0.729557	2.399310
H	-4.575193	-1.174370	-0.107713
H	-3.925278	-1.427276	1.503225
H	-2.144139	-2.950215	0.562187
H	-2.928816	-4.284046	-1.303049
H	-4.297942	-3.087737	-1.618093

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	1.432363
O1	C10	1.326900
O2	C10	1.210785
O3	C18	1.212107
C4	C6	1.520594
C4	C8	1.510050
C4	C7	1.508804
C4	C5	1.491756
C5	C6	1.526406
C5	H23	1.087367
C5	C9	1.485712
C6	C10	1.474841
C6	H24	1.084325
C7	H27	1.091838
C7	H26	1.087136
C7	H25	1.092034
C8	H28	1.092012
C8	H29	1.090910
C8	H30	1.092169
C9	C11	1.334608
C9	H31	1.086299
C11	C14	1.497857
C11	C13	1.496950
C12	H32	1.092057
C12	C16	1.511841
C12	C15	1.523081
C13	H34	1.088945
C13	H35	1.093706
C13	H33	1.093689
C14	H36	1.090219
C14	H38	1.093630
C14	H37	1.093531
C15	H40	1.091285
C15	H39	1.091614
C15	C18	1.510327
C16	C19	1.482860
C16	C17	1.342322
C17	C18	1.468302
C17	C20	1.495640
C19	H41	1.091221
C19	H42	1.088603
C19	H43	1.092679
C20	H45	1.093191
C20	C21	1.500216
C20	H44	1.091970
C21	C22	1.326864
C21	H46	1.086985
C22	H48	1.084113
C22	H47	1.082791

Solvation input


CPCM Dielectric	-0.03038091Eh
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	-965.42139115	Eh
Nuclear Repulsion	1920.24120103	Eh
Electronic Energy	-2885.66259218	Eh
One Electron Energy	-5126.57065199	Eh
Two Electron Energy	2240.90805981	Eh
Potential Energy	-1926.42079086	Eh
Kinetic Energy	960.99939971	Eh
Virial Ratio	2.00460145
Dispersion correction	-0.028195548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.92075	-9.70885	1.21190
y	-10.11496	9.66753	-0.44743
z	-2.06864	2.78260	0.71395
μ [Debye]			3.75174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42139115	Eh
Final Single Point Energy	-965.4495867
CPCM Dielectric	-0.03038091	Eh
Nuclear Repulsion	1920.24120103	Eh
Dispersion correction	-0.028195548	Eh

Report data

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