Allethrin_RR_CONF47_octanol

Title:	Allethrin_RR_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453539
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_RR_CONF47_octanol
O	-0.365318	-0.650462	0.017481
O	0.809803	-0.127444	-1.819541
O	-4.527670	-2.630616	0.302126
C	2.579763	1.288568	0.397745
C	3.260094	0.077556	-0.166871
C	1.842114	-0.040931	0.335821
C	2.969032	1.759520	1.777082
C	2.204352	2.416071	-0.531385
C	4.344294	-0.632178	0.554831
C	0.742366	-0.265113	-0.621512
C	5.642125	-0.581123	0.241918
C	-1.546185	-0.972038	-0.726445
C	6.658937	-1.360791	1.018776
C	6.196092	0.234098	-0.885565
C	-2.185288	-2.243836	-0.192523
C	-2.582881	0.105124	-0.535480
C	-3.755414	-0.402269	-0.104280
C	-3.626831	-1.863175	0.041313
C	-2.256093	1.511920	-0.869234
C	-5.025469	0.258707	0.162043
C	-5.176963	1.487221	0.662389
C	-6.494839	2.127941	0.927483
H	3.349351	0.085227	-1.249121
H	1.706249	-0.525599	1.296941
H	3.165028	0.936770	2.464501
H	3.873502	2.370153	1.727900
H	2.179015	2.373877	2.213922
H	2.038193	2.093769	-1.557084
H	1.301104	2.924721	-0.187170
H	3.006374	3.156707	-0.551320
H	4.046092	-1.243634	1.401955
H	-1.301165	-1.063215	-1.786987
H	7.207647	-2.047448	0.368299
H	7.405392	-0.698986	1.466345
H	6.206408	-1.947368	1.818410
H	6.971090	0.913694	-0.521131
H	6.676252	-0.405563	-1.631154
H	5.446344	0.836704	-1.395482
H	-1.741210	-2.545831	0.759417
H	-2.102411	-3.090326	-0.874880
H	-1.765429	2.010580	-0.029237
H	-3.149174	2.088090	-1.110009
H	-1.569825	1.564451	-1.715319
H	-5.913898	-0.334327	-0.039006
H	-4.300688	2.072276	0.925009
H	-7.327773	1.475940	0.664306
H	-6.592925	2.398980	1.981356
H	-6.598708	3.056792	0.361207

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	1.335578
O1	C12	1.432230
O2	C10	1.207797
O3	C18	1.211817
C4	C7	1.508608
C4	C8	1.508469
C4	C5	1.499397
C4	C6	1.521686
C5	H23	1.085952
C5	C9	1.483262
C5	C6	1.509108
C6	H24	1.084949
C6	C10	1.475191
C7	H26	1.092409
C7	H25	1.089898
C7	H27	1.091966
C8	H29	1.092275
C8	H30	1.091869
C8	H28	1.087909
C9	H31	1.086472
C9	C11	1.335996
C11	C13	1.498432
C11	C14	1.497559
C12	C16	1.507144
C12	H32	1.092290
C12	C15	1.520196
C13	H35	1.090078
C13	H34	1.093389
C13	H33	1.093481
C14	H36	1.093291
C14	H38	1.088702
C14	H37	1.093445
C15	H40	1.090424
C15	C18	1.509181
C15	H39	1.092976
C16	C19	1.482315
C16	C17	1.348412
C17	C18	1.473763
C17	C20	1.456316
C19	H41	1.093164
C19	H43	1.090680
C19	H42	1.089742
C20	C21	1.335119
C20	H44	1.086930
C21	C22	1.489159
C21	H45	1.085871
C22	H48	1.092804
C22	H47	1.092580
C22	H46	1.090021

Solvation input


CPCM Dielectric	-0.02792441Eh
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	-965.43585474	Eh
Nuclear Repulsion	1761.70786884	Eh
Electronic Energy	-2727.14372358	Eh
One Electron Energy	-4809.62318692	Eh
Two Electron Energy	2082.47946334	Eh
Potential Energy	-1926.43107836	Eh
Kinetic Energy	960.99522361	Eh
Virial Ratio	2.00462087
Dispersion correction	-0.021789889	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.57274	-19.09637	1.47638
y	15.63506	-13.82256	1.81250
z	4.58830	-4.06453	0.52377
μ [Debye]			6.08927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43585474	Eh
Final Single Point Energy	-965.45764463
CPCM Dielectric	-0.02792441	Eh
Nuclear Repulsion	1761.70786884	Eh
Dispersion correction	-0.021789889	Eh

Report data

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