Allethrin_RS_CONF173_water

Title:	Allethrin_RS_CONF173_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453805
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_CONF173_water
O	-0.118971	0.814988	0.463593
O	1.185779	1.218355	-1.300972
O	-3.554321	-1.526895	-1.463721
C	3.568296	1.159000	0.704572
C	3.325816	-0.263631	0.343409
C	2.155561	0.614213	0.811123
C	3.949121	2.173698	-0.345045
C	4.230775	1.422554	2.037020
C	3.422818	-0.764952	-1.049462
C	1.074391	0.928377	-0.130510
C	2.751626	-1.815349	-1.528908
C	-1.279780	1.003245	-0.351770
C	1.768273	-2.603063	-0.720453
C	2.934243	-2.280946	-2.940278
C	-1.556324	-0.162717	-1.293946
C	-2.469243	1.051846	0.569938
C	-3.413375	0.165154	0.218263
C	-2.938823	-0.632832	-0.914685
C	-2.510930	2.015519	1.693278
C	-4.733975	-0.067572	0.865038
C	-4.690197	-0.985785	2.051833
C	-3.605850	-1.519583	2.600665
H	3.605497	-0.985520	1.106257
H	1.813345	0.416366	1.819821
H	3.608739	3.169050	-0.055170
H	5.037043	2.213093	-0.428676
H	3.554376	1.962460	-1.334463
H	3.966584	2.410974	2.417166
H	3.940769	0.686727	2.788075
H	5.317028	1.383983	1.936037
H	4.113033	-0.250248	-1.711530
H	-1.196121	1.952092	-0.889980
H	0.815729	-2.688808	-1.249293
H	1.569917	-2.171624	0.259319
H	2.125932	-3.625063	-0.568659
H	1.990546	-2.229655	-3.489643
H	3.253370	-3.325739	-2.973180
H	3.671066	-1.685173	-3.478375
H	-0.845158	-0.981706	-1.158880
H	-1.524959	0.122761	-2.345891
H	-1.787494	1.738667	2.464085
H	-2.239170	3.016803	1.352083
H	-3.492993	2.060179	2.160550
H	-5.435703	-0.478792	0.133591
H	-5.175486	0.883019	1.179308
H	-5.660591	-1.208533	2.484882
H	-3.684439	-2.164478	3.466627
H	-2.606796	-1.335573	2.222899

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	1.337882
O1	C12	1.430991
O2	C10	1.210981
O3	C18	1.216399
C4	C6	1.517882
C4	C7	1.508753
C4	C8	1.511210
C4	C5	1.487654
C5	C9	1.483517
C5	H23	1.086868
C5	C6	1.535859
C6	H24	1.083387
C6	C10	1.467753
C7	H25	1.091152
C7	H26	1.091843
C7	H27	1.085999
C8	H28	1.091459
C8	H30	1.091618
C8	H29	1.090701
C9	H31	1.086117
C9	C11	1.335553
C11	C14	1.497363
C11	C13	1.497022
C12	C16	1.505566
C12	H32	1.094066
C12	C15	1.524349
C13	H35	1.093364
C13	H34	1.088778
C13	H33	1.092870
C14	H38	1.089680
C14	H37	1.092940
C14	H36	1.093159
C15	H40	1.090445
C15	H39	1.093043
C15	C18	1.508692
C16	C19	1.480640
C16	C17	1.342119
C17	C20	1.488779
C17	C18	1.464770
C19	H42	1.092171
C19	H41	1.092772
C19	H43	1.088478
C20	C21	1.501171
C20	H44	1.093864
C20	H45	1.094222
C21	H46	1.085731
C21	C22	1.327390
C22	H47	1.082569
C22	H48	1.083825

Solvation input


CPCM Dielectric	-0.03845471Eh
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	-965.41601829	Eh
Nuclear Repulsion	1852.03241671	Eh
Electronic Energy	-2817.44843500	Eh
One Electron Energy	-4990.74750440	Eh
Two Electron Energy	2173.29906940	Eh
Potential Energy	-1926.41662986	Eh
Kinetic Energy	961.00061157	Eh
Virial Ratio	2.00459459
Dispersion correction	-0.024586159	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.87807	-13.12798	0.75009
y	-1.05602	2.35669	1.30066
z	5.62990	-3.61586	2.01404
μ [Debye]			6.38528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41601829	Eh
Final Single Point Energy	-965.44060445
CPCM Dielectric	-0.03845471	Eh
Nuclear Repulsion	1852.03241671	Eh
Dispersion correction	-0.024586159	Eh

Report data

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