Allethrin_RR_CONF143_water

Title:	Allethrin_RR_CONF143_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453566
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_CONF143_water
O	0.120256	-0.920548	0.060380
O	0.756405	-2.866111	0.945126
O	-4.279586	-0.701951	1.523110
C	2.574476	0.090119	1.708503
C	2.735304	0.227774	0.223046
C	2.339758	-1.112764	0.809233
C	3.791259	0.017895	2.598710
C	1.408443	0.787186	2.367507
C	4.048004	0.354969	-0.439064
C	1.013579	-1.727382	0.619608
C	4.349497	1.171266	-1.455120
C	-1.208196	-1.408765	-0.138303
C	5.725287	1.177548	-2.051330
C	3.395093	2.131563	-2.097192
C	-2.035680	-1.502024	1.132941
C	-1.919878	-0.401754	-0.997064
C	-3.111482	-0.036745	-0.474602
C	-3.292269	-0.726865	0.816476
C	-1.293055	0.041109	-2.265227
C	-4.071481	0.859770	-1.100137
C	-5.163546	1.392832	-0.543090
C	-6.091360	2.304072	-1.268541
H	1.925823	0.770047	-0.250742
H	3.123551	-1.860995	0.862760
H	4.172524	1.019845	2.805900
H	3.534500	-0.441278	3.555148
H	4.602861	-0.564643	2.164915
H	1.050161	0.219969	3.229113
H	1.726444	1.766160	2.730682
H	0.567691	0.950891	1.696770
H	4.834030	-0.296086	-0.067084
H	-1.163668	-2.367951	-0.663484
H	6.182196	2.167653	-1.975855
H	6.388844	0.461727	-1.566317
H	5.689941	0.935953	-3.116946
H	3.781415	3.152331	-2.035343
H	3.286362	1.911200	-3.162713
H	2.399617	2.131036	-1.657654
H	-1.532084	-1.021403	1.976406
H	-2.270141	-2.523979	1.428765
H	-0.455605	0.713645	-2.062808
H	-1.984310	0.567014	-2.919421
H	-0.884619	-0.811883	-2.810030
H	-3.858318	1.123247	-2.132078
H	-5.419186	1.178012	0.486726
H	-7.102771	1.891674	-1.291520
H	-6.167315	3.268949	-0.762096
H	-5.773196	2.481718	-2.295669

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	1.327307
O1	C12	1.429201
O2	C10	1.211942
O3	C18	1.214392
C4	C7	1.509386
C4	C5	1.500466
C4	C6	1.520101
C4	C8	1.509908
C5	H23	1.083418
C5	C9	1.475720
C5	C6	1.515623
C6	C10	1.473928
C6	H24	1.084918
C7	H26	1.091576
C7	H27	1.089140
C7	H25	1.091877
C8	H29	1.091518
C8	H28	1.092001
C8	H30	1.087911
C9	H31	1.086314
C9	C11	1.337763
C11	C13	1.499435
C11	C14	1.498437
C12	H32	1.094457
C12	C16	1.502675
C12	C15	1.519700
C13	H33	1.093055
C13	H35	1.093231
C13	H34	1.089929
C14	H36	1.093178
C14	H37	1.093489
C14	H38	1.088194
C15	C18	1.509979
C15	H39	1.093636
C15	H40	1.089438
C16	C19	1.482320
C16	C17	1.351339
C17	C18	1.475070
C17	C20	1.454865
C19	H41	1.092978
C19	H42	1.087373
C19	H43	1.091433
C20	C21	1.336811
C20	H44	1.086168
C21	C22	1.489119
C21	H45	1.082599
C22	H47	1.092357
C22	H48	1.089852
C22	H46	1.092498

Solvation input


CPCM Dielectric	-0.03679300Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.42456640	Eh
Nuclear Repulsion	1798.58899654	Eh
Electronic Energy	-2764.01356294	Eh
One Electron Energy	-4883.11123178	Eh
Two Electron Energy	2119.09766884	Eh
Potential Energy	-1926.42799927	Eh
Kinetic Energy	961.00343287	Eh
Virial Ratio	2.00460054
Dispersion correction	-0.022247116	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.51782	-13.91734	1.60047
y	16.61645	-14.94156	1.67489
z	-7.46352	5.67466	-1.78886
μ [Debye]			7.43961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4245664	Eh
Final Single Point Energy	-965.44681352
CPCM Dielectric	-0.036793	Eh
Nuclear Repulsion	1798.58899654	Eh
Dispersion correction	-0.022247116	Eh

Report data

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