Allethrin_RS_CONF64_octanol

Title:	Allethrin_RS_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453764
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_CONF64_octanol
O	-0.361373	0.382695	0.410483
O	0.728451	-1.558766	0.198375
O	-4.738424	1.347379	1.280190
C	2.966437	0.258214	-1.027190
C	3.328307	0.137374	0.420777
C	1.905362	0.531585	0.024843
C	2.901223	-0.968610	-1.902187
C	3.460814	1.480761	-1.763150
C	3.659477	-1.146123	1.071679
C	0.739917	-0.350455	0.215087
C	4.747874	-1.359916	1.818587
C	-1.614972	-0.271257	0.636416
C	5.793005	-0.316989	2.102363
C	4.981680	-2.692200	2.463870
C	-2.463909	0.561879	1.586243
C	-2.413221	-0.345210	-0.644210
C	-3.623097	0.220005	-0.507253
C	-3.754319	0.793908	0.838344
C	-1.856734	-1.011195	-1.846868
C	-4.715914	0.358346	-1.517700
C	-4.619141	1.688574	-2.206604
C	-5.485630	2.682052	-2.057617
H	3.874909	0.988273	0.813866
H	1.674555	1.580228	0.171124
H	2.636162	-1.879842	-1.373846
H	2.180052	-0.829735	-2.710392
H	3.877925	-1.133782	-2.361809
H	3.500195	2.359155	-1.117263
H	4.466570	1.311586	-2.153875
H	2.812827	1.719022	-2.609366
H	2.974929	-1.973507	0.936383
H	-1.443479	-1.276031	1.028836
H	5.515339	0.300020	2.960332
H	5.967268	0.354308	1.263063
H	6.748383	-0.780527	2.349784
H	4.172596	-3.395155	2.264469
H	5.078746	-2.590725	3.548814
H	5.914516	-3.142866	2.114100
H	-1.995501	1.521600	1.816028
H	-2.654141	0.059398	2.535777
H	-0.973866	-0.481622	-2.213394
H	-1.539491	-2.029773	-1.615282
H	-2.575602	-1.053933	-2.663081
H	-5.685875	0.261064	-1.025152
H	-4.650867	-0.445492	-2.254531
H	-3.752291	1.825558	-2.847031
H	-5.351573	3.627626	-2.567886
H	-6.354396	2.592747	-1.415664

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	1.337359
O1	C12	1.431855
O2	C10	1.208481
O3	C18	1.212444
C4	C6	1.519008
C4	C8	1.510188
C4	C5	1.497385
C4	C7	1.508300
C5	C6	1.528705
C5	H23	1.085045
C5	C9	1.476723
C6	H24	1.083661
C6	C10	1.473923
C7	H27	1.092008
C7	H26	1.092048
C7	H25	1.086161
C8	H28	1.091007
C8	H29	1.092168
C8	H30	1.092125
C9	C11	1.337231
C9	H31	1.082347
C11	C14	1.498678
C11	C13	1.503504
C12	H32	1.092234
C12	C16	1.510852
C12	C15	1.522163
C13	H35	1.090336
C13	H33	1.092662
C13	H34	1.088775
C14	H37	1.093994
C14	H38	1.093445
C14	H36	1.090194
C15	H39	1.092370
C15	C18	1.509420
C15	H40	1.091004
C16	C17	1.342395
C16	C19	1.483105
C17	C18	1.468746
C17	C20	1.494788
C19	H41	1.092815
C19	H42	1.091685
C19	H43	1.088486
C20	H44	1.092196
C20	C21	1.501153
C20	H45	1.092386
C21	H46	1.086435
C21	C22	1.326649
C22	H48	1.083897
C22	H47	1.082800

Solvation input


CPCM Dielectric	-0.02872396Eh
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	-965.42571642	Eh
Nuclear Repulsion	1786.44630040	Eh
Electronic Energy	-2751.87201683	Eh
One Electron Energy	-4859.29411083	Eh
Two Electron Energy	2107.42209400	Eh
Potential Energy	-1926.41549696	Eh
Kinetic Energy	960.98978054	Eh
Virial Ratio	2.00461601
Dispersion correction	-0.022382382	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.68483	-20.76718	1.91765
y	-2.61473	2.47002	-0.14472
z	-6.29224	5.35702	-0.93522
μ [Debye]			5.43550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42571642	Eh
Final Single Point Energy	-965.44809881
CPCM Dielectric	-0.02872396	Eh
Nuclear Repulsion	1786.4463004	Eh
Dispersion correction	-0.022382382	Eh

Report data

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