Allethrin_CONF218_water

Title:	Allethrin_CONF218_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453421
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_CONF218_water
O	0.367952	-0.414781	0.565181
O	-0.966756	0.500381	2.104600
O	3.650060	2.705532	-0.080456
C	-2.983889	-1.636165	0.873886
C	-3.331163	-0.248901	0.459707
C	-1.907121	-0.735166	0.280505
C	-2.970337	-1.980515	2.342263
C	-3.398322	-2.791156	-0.004849
C	-4.172453	0.049015	-0.728964
C	-0.829427	-0.152180	1.093558
C	-4.001518	1.097970	-1.537629
C	1.519820	0.136624	1.213169
C	-4.913672	1.346622	-2.699216
C	-2.903631	2.101817	-1.365720
C	1.726006	1.618655	0.922273
C	2.719973	-0.551242	0.622043
C	3.606894	0.323606	0.123159
C	3.083925	1.685772	0.263765
C	2.820696	-2.029197	0.643189
C	4.907787	0.024787	-0.537241
C	4.793322	-0.349517	-1.987379
C	3.671524	-0.520949	-2.676208
H	-3.447222	0.445118	1.289415
H	-1.610612	-0.995374	-0.729204
H	-3.951446	-2.358678	2.635838
H	-2.240642	-2.763325	2.556503
H	-2.748500	-1.127869	2.980752
H	-3.362337	-2.542705	-1.065550
H	-2.742512	-3.648192	0.156971
H	-4.416974	-3.106964	0.230221
H	-5.001257	-0.626026	-0.923607
H	1.469056	-0.068465	2.285987
H	-5.688237	0.584977	-2.785807
H	-5.404515	2.318968	-2.608621
H	-4.354108	1.370698	-3.637678
H	-3.314435	3.112564	-1.305890
H	-2.299558	1.935102	-0.475886
H	-2.235772	2.093973	-2.231130
H	1.705646	2.235287	1.821143
H	0.970200	2.014034	0.239599
H	2.531050	-2.423660	1.618350
H	3.825934	-2.375729	0.411110
H	2.141060	-2.470360	-0.089083
H	5.574430	0.887519	-0.451580
H	5.421095	-0.786730	-0.012234
H	5.744473	-0.495971	-2.490009
H	3.702607	-0.793437	-3.723100
H	2.688565	-0.386482	-2.240218

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	1.432039
O1	C10	1.334863
O2	C10	1.211157
O3	C18	1.216103
C4	C5	1.488840
C4	C6	1.524247
C4	C7	1.508274
C4	C8	1.509283
C5	H23	1.087910
C5	C9	1.486426
C5	C6	1.515408
C6	H24	1.084038
C6	C10	1.470494
C7	H27	1.088065
C7	H26	1.091396
C7	H25	1.091681
C8	H28	1.090004
C8	H30	1.092083
C8	H29	1.091230
C9	C11	1.335464
C9	H31	1.086500
C11	C14	1.497537
C11	C13	1.497711
C12	C15	1.524319
C12	H32	1.093424
C12	C16	1.504313
C13	H35	1.092887
C13	H34	1.092973
C13	H33	1.089749
C14	H36	1.092680
C14	H37	1.088349
C14	H38	1.093175
C15	C18	1.510656
C15	H39	1.090237
C15	H40	1.092525
C16	C19	1.481534
C16	C17	1.341966
C17	C18	1.465866
C17	C20	1.489209
C19	H42	1.088324
C19	H41	1.091071
C19	H43	1.092132
C20	C21	1.502034
C20	H44	1.093644
C20	H45	1.094384
C21	C22	1.327518
C21	H46	1.085714
C22	H47	1.082219
C22	H48	1.083687

Solvation input


CPCM Dielectric	-0.03618579Eh
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	-965.41826394	Eh
Nuclear Repulsion	1815.90730401	Eh
Electronic Energy	-2781.32556795	Eh
One Electron Energy	-4918.03334444	Eh
Two Electron Energy	2136.70777649	Eh
Potential Energy	-1926.41712382	Eh
Kinetic Energy	960.99885988	Eh
Virial Ratio	2.00459876
Dispersion correction	-0.023365785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.01542	15.39135	-0.62408
y	-9.57687	7.09405	-2.48282
z	-8.00861	7.72273	-0.28588
μ [Debye]			6.54759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41826394	Eh
Final Single Point Energy	-965.44162973
CPCM Dielectric	-0.03618579	Eh
Nuclear Repulsion	1815.90730401	Eh
Dispersion correction	-0.023365785	Eh

Report data

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