Allethrin_RR_CONF30_octanol

Title:	Allethrin_RR_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453532
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_CONF30_octanol
O	-0.153641	-1.137209	1.307504
O	-0.029885	0.790902	0.183018
O	-4.476715	0.845528	1.345408
C	2.830902	0.876954	1.505721
C	2.939403	0.450281	0.072984
C	1.964160	-0.262280	0.994861
C	3.913136	0.487348	2.484377
C	2.224595	2.225272	1.808834
C	4.095054	-0.300668	-0.456533
C	0.514559	-0.111989	0.771992
C	4.758790	-0.055291	-1.591515
C	-1.573805	-1.201038	1.178805
C	5.907578	-0.926089	-2.008441
C	4.456660	1.063045	-2.540942
C	-2.367644	-0.160395	1.955470
C	-2.086244	-1.106752	-0.231719
C	-3.215705	-0.368269	-0.307214
C	-3.503025	0.198586	1.021954
C	-1.409897	-1.832844	-1.336968
C	-4.016957	-0.187027	-1.507232
C	-5.097288	0.588348	-1.648425
C	-5.866761	0.706036	-2.918113
H	2.459902	1.132123	-0.621550
H	2.261280	-1.247122	1.339152
H	3.537448	0.538093	3.508224
H	4.290034	-0.522287	2.325822
H	4.759844	1.172959	2.409770
H	3.016697	2.973684	1.877824
H	1.526540	2.564134	1.046598
H	1.700190	2.214896	2.766733
H	4.425087	-1.145451	0.141872
H	-1.802854	-2.202364	1.553451
H	6.831689	-0.346086	-2.085449
H	6.081722	-1.744350	-1.309614
H	5.733684	-1.359034	-2.997470
H	4.168422	0.672118	-3.522017
H	3.663477	1.730303	-2.205828
H	5.350375	1.672392	-2.705460
H	-1.784484	0.739627	2.160943
H	-2.746122	-0.528446	2.908926
H	-0.747613	-2.613782	-0.964851
H	-0.802997	-1.143338	-1.929870
H	-2.124298	-2.294004	-2.019438
H	-3.685660	-0.750853	-2.375275
H	-5.461488	1.177445	-0.816395
H	-5.450419	0.086499	-3.712695
H	-6.909165	0.413336	-2.769846
H	-5.887927	1.741071	-3.268524

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	1.427411
O1	C10	1.335792
O2	C10	1.207693
O3	C18	1.212942
C4	C7	1.510229
C4	C8	1.509121
C4	C5	1.498852
C4	C6	1.519893
C5	C9	1.476429
C5	C6	1.519440
C5	H23	1.084992
C6	H24	1.084772
C6	C10	1.474314
C7	H27	1.092036
C7	H25	1.091778
C7	H26	1.089291
C8	H29	1.087710
C8	H28	1.091928
C8	H30	1.092098
C9	H31	1.086586
C9	C11	1.337512
C11	C13	1.500610
C11	C14	1.497788
C12	C15	1.521948
C12	H32	1.093379
C12	C16	1.503683
C13	H33	1.093762
C13	H34	1.090063
C13	H35	1.093553
C14	H36	1.094721
C14	H38	1.094119
C14	H37	1.089346
C15	H39	1.091941
C15	C18	1.513079
C15	H40	1.089856
C16	C17	1.351569
C16	C19	1.485338
C17	C20	1.454268
C17	C18	1.473284
C19	H42	1.093288
C19	H41	1.089475
C19	H43	1.090322
C20	H44	1.086810
C20	C21	1.337257
C21	H45	1.082567
C21	C22	1.489311
C22	H46	1.090196
C22	H48	1.092947
C22	H47	1.092823

Solvation input


CPCM Dielectric	-0.02888624Eh
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	-965.43401795	Eh
Nuclear Repulsion	1791.91113913	Eh
Electronic Energy	-2757.34515708	Eh
One Electron Energy	-4870.71237124	Eh
Two Electron Energy	2113.36721416	Eh
Potential Energy	-1926.41224529	Eh
Kinetic Energy	960.97822734	Eh
Virial Ratio	2.00463672
Dispersion correction	-0.021644952	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.81341	-18.72782	2.08560
y	1.79274	-3.39649	-1.60375
z	-10.60428	10.13087	-0.47341
μ [Debye]			6.79466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43401795	Eh
Final Single Point Energy	-965.4556629
CPCM Dielectric	-0.02888624	Eh
Nuclear Repulsion	1791.91113913	Eh
Dispersion correction	-0.021644952	Eh

Report data

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