Allethrin_RS_CONF204_water

Title:	Allethrin_RS_CONF204_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453821
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_CONF204_water
O	-0.048288	0.943556	0.771266
O	1.046438	2.410913	-0.502147
O	-2.880662	-1.027338	-1.907574
C	3.659642	1.036513	0.417244
C	2.921865	-0.215585	0.053223
C	2.249833	0.867060	0.907261
C	4.047447	2.046703	-0.636046
C	4.713368	0.896821	1.492596
C	2.421908	-0.483625	-1.319020
C	1.065323	1.518074	0.311799
C	1.482464	-1.388509	-1.613071
C	-1.303068	1.373000	0.219192
C	0.803242	-2.238845	-0.583650
C	1.038033	-1.624827	-3.023708
C	-1.522665	0.857472	-1.198047
C	-2.357123	0.684637	1.049223
C	-3.041851	-0.222594	0.336727
C	-2.535213	-0.249459	-1.039382
C	-2.504172	1.006087	2.487722
C	-4.085814	-1.169243	0.815899
C	-3.527202	-2.421159	1.432534
C	-2.249807	-2.666944	1.698420
H	3.188974	-1.098802	0.625373
H	2.120312	0.608476	1.953103
H	4.135628	3.041582	-0.197286
H	5.025854	1.782737	-1.040339
H	3.357871	2.115509	-1.471489
H	4.884679	1.850270	1.996046
H	4.426776	0.167031	2.250922
H	5.662164	0.573850	1.060392
H	2.859125	0.085655	-2.133638
H	-1.383177	2.459827	0.296264
H	1.128338	-3.280124	-0.672020
H	-0.278725	-2.243150	-0.739858
H	0.995299	-1.917667	0.439065
H	1.556787	-0.980569	-3.733061
H	-0.036364	-1.449668	-3.125554
H	1.209290	-2.662956	-3.320308
H	-0.616521	0.500797	-1.688854
H	-1.947069	1.635552	-1.836304
H	-2.630893	2.082187	2.627128
H	-3.351262	0.495134	2.941543
H	-1.604551	0.723901	3.039650
H	-4.741173	-1.450409	-0.013218
H	-4.737957	-0.682310	1.546977
H	-4.269697	-3.172517	1.682650
H	-1.950447	-3.602240	2.154822
H	-1.458200	-1.960141	1.480280

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	1.436552
O1	C10	1.334657
O2	C10	1.208315
O3	C18	1.215808
C4	C8	1.512030
C4	C6	1.502129
C4	C7	1.510065
C4	C5	1.498191
C5	C9	1.484875
C5	H23	1.085714
C5	C6	1.533991
C6	C10	1.476976
C6	H24	1.085093
C7	H25	1.090904
C7	H26	1.091060
C7	H27	1.085456
C8	H30	1.091478
C8	H28	1.091730
C8	H29	1.090773
C9	C11	1.337100
C9	H31	1.085744
C11	C13	1.498039
C11	C14	1.497752
C12	H32	1.092497
C12	C15	1.523994
C12	C16	1.507921
C13	H35	1.089030
C13	H33	1.094422
C13	H34	1.093194
C14	H38	1.093166
C14	H36	1.089659
C14	H37	1.093335
C15	H40	1.092199
C15	H39	1.090507
C15	C18	1.508550
C16	C17	1.341481
C16	C19	1.481294
C17	C18	1.466656
C17	C20	1.488492
C19	H43	1.092507
C19	H41	1.092467
C19	H42	1.088388
C20	C21	1.503190
C20	H44	1.093611
C20	H45	1.094015
C21	C22	1.327721
C21	H46	1.085539
C22	H48	1.083419
C22	H47	1.082912

Solvation input


CPCM Dielectric	-0.03588733Eh
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	-965.41324307	Eh
Nuclear Repulsion	1919.11592428	Eh
Electronic Energy	-2884.52916734	Eh
One Electron Energy	-5124.98153709	Eh
Two Electron Energy	2240.45236974	Eh
Potential Energy	-1926.41436302	Eh
Kinetic Energy	961.00111996	Eh
Virial Ratio	2.00459117
Dispersion correction	-0.028183725	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.05819	-10.93012	0.12808
y	-6.11443	6.37346	0.25904
z	3.86999	-1.56961	2.30037
μ [Debye]			5.89304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41324307	Eh
Final Single Point Energy	-965.44142679
CPCM Dielectric	-0.03588733	Eh
Nuclear Repulsion	1919.11592428	Eh
Dispersion correction	-0.028183725	Eh

Report data

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