Allethrin_RR_CONF116_water

Title:	Allethrin_RR_CONF116_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453562
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_CONF116_water
O	0.142404	0.313088	-0.878409
O	0.811353	2.382761	-1.411829
O	-4.042322	-1.586826	-1.326304
C	3.093063	-0.361022	-1.633253
C	2.787119	-0.544428	-0.186012
C	2.446616	0.775594	-0.850386
C	4.518576	-0.111263	-2.061620
C	2.299185	-1.136065	-2.656286
C	3.845534	-0.597627	0.855922
C	1.069399	1.245906	-1.080248
C	3.673730	-0.241780	2.131741
C	-1.239224	0.596707	-1.117437
C	4.781348	-0.362267	3.132529
C	2.385631	0.299158	2.670382
C	-1.907641	-0.575853	-1.810575
C	-1.973153	0.747185	0.188129
C	-3.071639	-0.039711	0.247115
C	-3.146861	-0.837563	-0.991754
C	-1.471623	1.708105	1.199580
C	-4.025522	-0.080240	1.344743
C	-5.102830	-0.864458	1.457041
C	-6.021291	-0.832515	2.628649
H	1.925672	-1.176199	0.010906
H	3.116959	1.601400	-0.639817
H	5.055642	-1.054578	-2.179514
H	4.542367	0.402476	-3.024225
H	5.070267	0.500669	-1.348323
H	2.195451	-0.569395	-3.583443
H	2.822071	-2.063648	-2.897142
H	1.302959	-1.408354	-2.313758
H	4.815269	-0.983141	0.553974
H	-1.337017	1.514815	-1.700801
H	4.496344	-1.025104	3.953542
H	5.697202	-0.750321	2.687323
H	5.007625	0.606891	3.584247
H	2.537479	1.289145	3.108038
H	1.603832	0.382410	1.916887
H	2.007808	-0.336713	3.475184
H	-1.275418	-1.466922	-1.781144
H	-2.155486	-0.382576	-2.853994
H	-1.226874	2.663655	0.733097
H	-0.549865	1.336647	1.655635
H	-2.182422	1.891894	2.001532
H	-3.822142	0.606377	2.161179
H	-5.354926	-1.571910	0.677749
H	-5.707286	-0.106371	3.378344
H	-7.039532	-0.585694	2.319030
H	-6.078001	-1.813679	3.105607

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	1.330492
O1	C12	1.430549
O2	C10	1.212012
O3	C18	1.214565
C4	C7	1.509293
C4	C6	1.524031
C4	C5	1.490552
C4	C8	1.509149
C5	H23	1.086279
C5	C9	1.486169
C5	C6	1.516507
C6	H24	1.084276
C6	C10	1.473349
C7	H27	1.089778
C7	H26	1.091376
C7	H25	1.091871
C8	H30	1.088087
C8	H28	1.091557
C8	H29	1.091710
C9	H31	1.086361
C9	C11	1.335611
C11	C14	1.497313
C11	C13	1.497635
C12	C16	1.505257
C12	H32	1.092154
C12	C15	1.517273
C13	H34	1.089763
C13	H33	1.092997
C13	H35	1.092940
C14	H37	1.088988
C14	H36	1.093012
C14	H38	1.093064
C15	H40	1.089728
C15	H39	1.092967
C15	C18	1.508186
C16	C17	1.352537
C16	C19	1.482543
C17	C20	1.454759
C17	C18	1.475474
C19	H41	1.091139
C19	H42	1.093437
C19	H43	1.087263
C20	C21	1.337236
C20	H44	1.085990
C21	C22	1.489045
C21	H45	1.082283
C22	H46	1.089921
C22	H47	1.092520
C22	H48	1.092423

Solvation input


CPCM Dielectric	-0.03415503Eh
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	-965.42178904	Eh
Nuclear Repulsion	1811.94075546	Eh
Electronic Energy	-2777.36254450	Eh
One Electron Energy	-4909.79396360	Eh
Two Electron Energy	2132.43141910	Eh
Potential Energy	-1926.42362760	Eh
Kinetic Energy	961.00183855	Eh
Virial Ratio	2.00459932
Dispersion correction	-0.023169642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.34520	-12.90390	1.44130
y	-2.38120	2.41705	0.03586
z	12.39338	-11.11612	1.27727
μ [Debye]			4.89587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42178904	Eh
Final Single Point Energy	-965.44495869
CPCM Dielectric	-0.03415503	Eh
Nuclear Repulsion	1811.94075546	Eh
Dispersion correction	-0.023169642	Eh

Report data

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