Allethrin_RS_CONF169_water

Title:	Allethrin_RS_CONF169_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453800
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_CONF169_water
O	-0.024124	0.760285	0.110902
O	1.292159	-0.361320	-1.299621
O	-3.636873	-2.090879	0.608065
C	3.565705	1.467953	-0.150380
C	3.563350	0.242303	0.692453
C	2.250263	0.987464	0.443839
C	3.828243	1.377942	-1.632956
C	4.104315	2.737203	0.465672
C	3.848943	-1.103395	0.134158
C	1.173787	0.385214	-0.354356
C	3.301093	-2.247007	0.552267
C	-1.180785	0.235144	-0.543555
C	2.256853	-2.320937	1.622571
C	3.687770	-3.563123	-0.049259
C	-1.509386	-1.199796	-0.148775
C	-2.367149	1.047070	-0.097557
C	-3.358553	0.270078	0.366021
C	-2.943043	-1.134265	0.320175
C	-2.376804	2.517729	-0.273862
C	-4.719863	0.688069	0.802039
C	-5.716613	0.803453	-0.315030
C	-5.471360	0.663136	-1.612301
H	3.909931	0.389075	1.712726
H	1.892149	1.570734	1.283739
H	3.328617	2.192701	-2.160019
H	4.899857	1.479145	-1.817567
H	3.508207	0.442644	-2.084343
H	3.907258	2.784577	1.537346
H	5.184899	2.800542	0.323303
H	3.656155	3.618313	0.003047
H	4.591772	-1.149311	-0.657575
H	-1.066530	0.338083	-1.626862
H	2.588226	-2.968356	2.438735
H	1.338432	-2.768173	1.231692
H	2.004571	-1.351458	2.048703
H	2.817959	-4.062061	-0.484408
H	4.083359	-4.241892	0.710529
H	4.440111	-3.454393	-0.830097
H	-0.877024	-1.549489	0.672283
H	-1.400374	-1.909594	-0.968917
H	-3.316997	2.966575	0.039545
H	-1.568402	2.988165	0.289134
H	-2.211314	2.767549	-1.324711
H	-4.673559	1.647374	1.325589
H	-5.106219	-0.020628	1.540424
H	-6.727994	1.034545	0.005349
H	-6.264159	0.776636	-2.340684
H	-4.486454	0.433415	-2.001822

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	1.338706
O1	C12	1.428969
O2	C10	1.210310
O3	C18	1.216302
C4	C7	1.508330
C4	C6	1.521300
C4	C8	1.510171
C4	C5	1.487478
C5	H23	1.087482
C5	C9	1.484641
C5	C6	1.530121
C6	H24	1.083458
C6	C10	1.469225
C7	H26	1.092099
C7	H25	1.091446
C7	H27	1.086718
C8	H30	1.091432
C8	H28	1.090670
C8	H29	1.091761
C9	C11	1.335217
C9	H31	1.086621
C11	C13	1.497148
C11	C14	1.497836
C12	C15	1.524101
C12	H32	1.094168
C12	C16	1.505190
C13	H34	1.093757
C13	H33	1.093199
C13	H35	1.088634
C14	H36	1.093099
C14	H38	1.089746
C14	H37	1.092930
C15	C18	1.509828
C15	H39	1.093756
C15	H40	1.090105
C16	C19	1.481221
C16	C17	1.342201
C17	C18	1.465240
C17	C20	1.489293
C19	H43	1.092740
C19	H41	1.087957
C19	H42	1.091691
C20	H44	1.093853
C20	C21	1.501555
C20	H45	1.093954
C21	C22	1.327686
C21	H46	1.085789
C22	H47	1.082568
C22	H48	1.083761

Solvation input


CPCM Dielectric	-0.03887419Eh
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	-965.41607699	Eh
Nuclear Repulsion	1831.56598877	Eh
Electronic Energy	-2796.98206576	Eh
One Electron Energy	-4949.78826971	Eh
Two Electron Energy	2152.80620394	Eh
Potential Energy	-1926.40768444	Eh
Kinetic Energy	960.99160744	Eh
Virial Ratio	2.00460407
Dispersion correction	-0.024228241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.52947	-12.50570	1.02378
y	4.43614	-1.98672	2.44942
z	-0.44482	0.95162	0.50680
μ [Debye]			6.86974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41607699	Eh
Final Single Point Energy	-965.44030523
CPCM Dielectric	-0.03887419	Eh
Nuclear Repulsion	1831.56598877	Eh
Dispersion correction	-0.024228241	Eh

Report data

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