Allethrin_RR_CONF207_water

Title:	Allethrin_RR_CONF207_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453583
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_RR_CONF207_water
O	0.091159	-0.184042	-0.894343
O	0.781759	-0.669405	-2.960255
O	-4.011905	-2.226625	-0.399531
C	2.857035	-1.547022	-0.241935
C	2.733993	-0.113515	0.186878
C	2.396651	-0.497357	-1.239182
C	4.218500	-2.146620	-0.496086
C	1.870100	-2.544610	0.314735
C	3.893692	0.761164	0.443437
C	1.029295	-0.464149	-1.792039
C	3.960830	1.682608	1.409995
C	-1.271216	-0.128380	-1.320416
C	5.168445	2.556004	1.561150
C	2.846566	1.945962	2.386052
C	-1.931401	-1.497394	-1.411764
C	-2.040709	0.618081	-0.262089
C	-3.133899	-0.066032	0.131219
C	-3.151620	-1.378587	-0.532642
C	-1.588557	1.958246	0.179945
C	-4.181837	0.316010	1.069642
C	-4.682413	1.545816	1.206288
C	-5.748765	1.917735	2.176176
H	1.873170	0.079813	0.816354
H	3.137534	-0.251565	-1.992514
H	4.132285	-3.022950	-1.140968
H	4.905128	-1.452493	-0.978836
H	4.674641	-2.470649	0.441393
H	0.921576	-2.095629	0.602684
H	1.664953	-3.336698	-0.408192
H	2.287741	-3.015801	1.206441
H	4.741487	0.658125	-0.227289
H	-1.333700	0.417239	-2.266327
H	4.895746	3.613117	1.500808
H	5.634384	2.415730	2.539936
H	5.919746	2.357809	0.796965
H	2.089711	2.606288	1.954975
H	2.336394	1.037446	2.704879
H	3.222201	2.440152	3.282353
H	-1.279383	-2.284155	-1.023401
H	-2.210736	-1.776544	-2.427678
H	-2.031012	2.242748	1.132866
H	-1.872834	2.715026	-0.555935
H	-0.503175	2.002287	0.272759
H	-4.591445	-0.485747	1.678175
H	-4.318220	2.345454	0.568452
H	-6.619883	2.326659	1.659862
H	-6.073498	1.066981	2.774561
H	-5.400598	2.699358	2.854911

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	1.328314
O1	C12	1.428531
O2	C10	1.211665
O3	C18	1.215310
C4	C5	1.501320
C4	C8	1.509670
C4	C6	1.519293
C4	C7	1.509204
C5	H23	1.083804
C5	C6	1.514854
C5	C9	1.475055
C6	C10	1.475268
C6	H24	1.084818
C7	H25	1.091449
C7	H26	1.089182
C7	H27	1.091754
C8	H29	1.091839
C8	H30	1.091597
C8	H28	1.088208
C9	H31	1.085931
C9	C11	1.337087
C11	C13	1.497999
C11	C14	1.504535
C12	H32	1.093779
C12	C15	1.522625
C12	C16	1.506446
C13	H34	1.093068
C13	H33	1.093386
C13	H35	1.089823
C14	H38	1.090266
C14	H36	1.093018
C14	H37	1.089646
C15	C18	1.508610
C15	H40	1.089970
C15	H39	1.093136
C16	C19	1.481849
C16	C17	1.348246
C17	C18	1.470995
C17	C20	1.457658
C19	H41	1.088470
C19	H42	1.093183
C19	H43	1.090233
C20	H44	1.086695
C20	C21	1.334793
C21	C22	1.488662
C21	H45	1.085768
C22	H48	1.092170
C22	H46	1.092083
C22	H47	1.089632

Solvation input


CPCM Dielectric	-0.03776737Eh
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	-965.42284663	Eh
Nuclear Repulsion	1803.00678102	Eh
Electronic Energy	-2768.42962764	Eh
One Electron Energy	-4891.84411371	Eh
Two Electron Energy	2123.41448606	Eh
Potential Energy	-1926.42810964	Eh
Kinetic Energy	961.00526302	Eh
Virial Ratio	2.00459684
Dispersion correction	-0.022529122	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.74336	-13.41203	1.33132
y	10.38439	-8.21654	2.16785
z	15.28666	-13.85437	1.43230
μ [Debye]			7.42076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42284663	Eh
Final Single Point Energy	-965.44537575
CPCM Dielectric	-0.03776737	Eh
Nuclear Repulsion	1803.00678102	Eh
Dispersion correction	-0.022529122	Eh

Report data

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