Allethrin_RS_CONF119_water

Title:	Allethrin_RS_CONF119_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453785
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_CONF119_water
O	-0.136792	0.194232	0.162443
O	1.197248	-0.862901	-1.297820
O	-4.355964	-1.061212	1.559344
C	3.327967	1.285700	-0.579884
C	3.453384	0.268971	0.497358
C	2.072496	0.841980	0.148303
C	3.581669	0.917960	-2.020640
C	3.763423	2.695512	-0.253655
C	3.803838	-1.147677	0.234185
C	1.044853	-0.032886	-0.431727
C	3.455349	-2.155739	1.037661
C	-1.276956	-0.592030	-0.189422
C	2.601162	-1.947968	2.254367
C	3.856884	-3.567959	0.748097
C	-1.983275	-1.111081	1.054911
C	-2.300299	0.264902	-0.886898
C	-3.515469	0.145162	-0.328017
C	-3.427073	-0.717788	0.853397
C	-1.921651	1.089904	-2.057079
C	-4.788703	0.785512	-0.762769
C	-4.975224	2.196857	-0.285315
C	-4.103080	2.921351	0.404683
H	3.803462	0.645455	1.455589
H	1.680574	1.552047	0.866722
H	2.990262	1.546893	-2.688107
H	4.633161	1.093195	-2.254813
H	3.364588	-0.118184	-2.261838
H	3.223309	3.421516	-0.864219
H	3.588528	2.944667	0.793592
H	4.829311	2.822052	-0.451779
H	4.396562	-1.362459	-0.649738
H	-0.978680	-1.410520	-0.847521
H	2.740509	-2.749141	2.980741
H	1.539891	-1.942598	1.987957
H	2.807371	-1.002471	2.756720
H	4.453684	-3.649545	-0.159998
H	2.977893	-4.208003	0.635041
H	4.436456	-3.985834	1.575088
H	-1.605701	-0.620880	1.955433
H	-1.879510	-2.186604	1.198083
H	-1.281347	1.918180	-1.744221
H	-1.348505	0.505218	-2.778930
H	-2.789124	1.513304	-2.559833
H	-5.637145	0.187076	-0.418549
H	-4.860144	0.779579	-1.854464
H	-5.928387	2.640127	-0.556783
H	-4.334301	3.938768	0.692789
H	-3.134219	2.540740	0.705340

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	1.341978
O1	C12	1.428982
O2	C10	1.209242
O3	C18	1.216199
C4	C5	1.486579
C4	C7	1.508435
C4	C6	1.517680
C4	C8	1.511164
C5	C6	1.535262
C5	H23	1.087429
C5	C9	1.482892
C6	H24	1.083478
C6	C10	1.468971
C7	H26	1.091412
C7	H25	1.091252
C7	H27	1.085769
C8	H30	1.091505
C8	H29	1.090593
C8	H28	1.091601
C9	H31	1.085713
C9	C11	1.335368
C11	C14	1.496477
C11	C13	1.501059
C12	C16	1.506000
C12	H32	1.091782
C12	C15	1.522059
C13	H34	1.094212
C13	H35	1.090342
C13	H33	1.090374
C14	H38	1.092903
C14	H36	1.089708
C14	H37	1.093189
C15	H39	1.092611
C15	H40	1.089961
C15	C18	1.509914
C16	C19	1.480988
C16	C17	1.342879
C17	C18	1.465686
C17	C20	1.490028
C19	H41	1.092662
C19	H42	1.091523
C19	H43	1.088365
C20	C21	1.501548
C20	H45	1.094046
C20	H44	1.093831
C21	H46	1.085681
C21	C22	1.327262
C22	H47	1.082407
C22	H48	1.083490

Solvation input


CPCM Dielectric	-0.03729351Eh
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	-965.41398675	Eh
Nuclear Repulsion	1832.39581886	Eh
Electronic Energy	-2797.80980561	Eh
One Electron Energy	-4951.20684803	Eh
Two Electron Energy	2153.39704242	Eh
Potential Energy	-1926.41115886	Eh
Kinetic Energy	960.99717211	Eh
Virial Ratio	2.00459607
Dispersion correction	-0.024078947	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.77519	-15.34231	1.43289
y	4.25622	-3.08644	1.16978
z	-2.12723	1.45702	-0.67021
μ [Debye]			5.00077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41398675	Eh
Final Single Point Energy	-965.4380657
CPCM Dielectric	-0.03729351	Eh
Nuclear Repulsion	1832.39581886	Eh
Dispersion correction	-0.024078947	Eh

Report data

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