Allethrin_RS_CONF158_water

Title:	Allethrin_RS_CONF158_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453798
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_CONF158_water
O	0.032906	0.829051	0.108824
O	1.379928	-0.132832	-1.387183
O	-3.559960	-2.062809	0.151146
C	3.634758	1.523397	0.025179
C	3.592087	0.220581	0.741885
C	2.296227	1.002814	0.523875
C	3.950227	1.576569	-1.448665
C	4.160156	2.720795	0.781460
C	3.885976	-1.067939	0.065047
C	1.240677	0.500960	-0.365930
C	3.308364	-2.238558	0.345830
C	-1.109168	0.414606	-0.644212
C	2.215632	-2.400111	1.356334
C	3.710994	-3.495717	-0.362467
C	-1.443072	-1.064675	-0.491953
C	-2.301629	1.149548	-0.090284
C	-3.291635	0.308840	0.248373
C	-2.870743	-1.073166	-0.003361
C	-2.297618	2.630231	-0.027779
C	-4.668315	0.630745	0.733401
C	-5.635669	0.640291	-0.414321
C	-6.611969	-0.241534	-0.589071
H	3.903722	0.260794	1.782816
H	1.914632	1.504469	1.405092
H	3.659796	0.685630	-1.998148
H	3.460297	2.432653	-1.915486
H	5.026137	1.704243	-1.581954
H	5.245881	2.784559	0.687242
H	3.737322	3.647532	0.389569
H	3.921251	2.667085	1.844155
H	4.662248	-1.047697	-0.694930
H	-0.971680	0.691479	-1.693667
H	2.491207	-3.145991	2.106030
H	1.303811	-2.769540	0.878252
H	1.969591	-1.477321	1.878539
H	4.497989	-3.321260	-1.095664
H	2.857760	-3.940763	-0.880866
H	4.067973	-4.248000	0.345389
H	-0.802984	-1.555843	0.245892
H	-1.351636	-1.622451	-1.424019
H	-3.260513	3.036242	0.273916
H	-1.543472	2.989149	0.675500
H	-2.038461	3.048415	-1.002693
H	-4.670928	1.605763	1.225186
H	-4.979786	-0.103773	1.479042
H	-5.486310	1.427238	-1.147908
H	-7.275690	-0.186222	-1.442300
H	-6.791049	-1.043125	0.118117

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	1.338561
O1	C12	1.429392
O2	C10	1.209976
O3	C18	1.215848
C4	C7	1.508166
C4	C6	1.520319
C4	C8	1.510552
C4	C5	1.487554
C5	H23	1.087323
C5	C9	1.484845
C5	C6	1.529271
C6	H24	1.083428
C6	C10	1.468944
C7	H25	1.086303
C7	H27	1.091627
C7	H26	1.091253
C8	H29	1.091425
C8	H30	1.090542
C8	H28	1.091669
C9	H31	1.086542
C9	C11	1.335224
C11	C13	1.497091
C11	C14	1.498080
C12	C15	1.524122
C12	C16	1.506300
C12	H32	1.094037
C13	H33	1.092851
C13	H35	1.088474
C13	H34	1.093827
C14	H38	1.092897
C14	H37	1.093074
C14	H36	1.089667
C15	H40	1.090056
C15	C18	1.508986
C15	H39	1.093332
C16	C19	1.482007
C16	C17	1.342233
C17	C18	1.466445
C17	C20	1.494698
C19	H41	1.087673
C19	H42	1.091861
C19	H43	1.092015
C20	H44	1.092025
C20	C21	1.501043
C20	H45	1.092022
C21	H46	1.086160
C21	C22	1.327145
C22	H48	1.083851
C22	H47	1.082398

Solvation input


CPCM Dielectric	-0.03942621Eh
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	-965.41593014	Eh
Nuclear Repulsion	1821.99589297	Eh
Electronic Energy	-2787.41182311	Eh
One Electron Energy	-4930.74852862	Eh
Two Electron Energy	2143.33670551	Eh
Potential Energy	-1926.41966280	Eh
Kinetic Energy	961.00373266	Eh
Virial Ratio	2.00459124
Dispersion correction	-0.023738569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.63690	-11.54645	1.09045
y	3.50685	-1.06099	2.44586
z	1.46017	-0.74854	0.71163
μ [Debye]			7.04300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41593014	Eh
Final Single Point Energy	-965.43966871
CPCM Dielectric	-0.03942621	Eh
Nuclear Repulsion	1821.99589297	Eh
Dispersion correction	-0.023738569	Eh

Report data

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