Allethrin_RR_CONF102_octanol

Title:	Allethrin_RR_CONF102_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453500
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_CONF102_octanol
O	-0.101816	-0.323162	0.014819
O	0.903552	0.562767	-1.782689
O	-3.956325	-2.849166	0.156641
C	2.745867	1.844245	0.417436
C	3.440525	0.691159	-0.218711
C	2.034071	0.500362	0.324740
C	3.138022	2.260895	1.814365
C	2.310965	3.005635	-0.443020
C	4.587133	-0.006633	0.417025
C	0.920786	0.270325	-0.610458
C	4.953302	-1.264283	0.155294
C	-1.292537	-0.637772	-0.709808
C	6.150615	-1.880888	0.810755
C	4.219049	-2.154118	-0.799161
C	-1.737108	-2.063155	-0.419462
C	-2.431345	0.235117	-0.241728
C	-3.519435	-0.497930	0.071065
C	-3.189825	-1.930061	-0.035149
C	-2.277891	1.708824	-0.213733
C	-4.849057	-0.073218	0.489958
C	-5.492597	1.013779	0.058786
C	-6.851218	1.421392	0.511407
H	3.474689	0.734538	-1.304475
H	1.949850	-0.034100	1.264139
H	3.386674	1.414419	2.454609
H	4.003900	2.926104	1.789572
H	2.321290	2.804555	2.293216
H	2.131335	2.730850	-1.479841
H	1.401116	3.467212	-0.053170
H	3.089976	3.770821	-0.441702
H	5.181652	0.565880	1.123345
H	-1.128528	-0.480993	-1.778403
H	6.880702	-2.209769	0.066237
H	6.651105	-1.189715	1.489068
H	5.871502	-2.770803	1.381265
H	3.938392	-3.091938	-0.313917
H	3.312981	-1.704253	-1.201087
H	4.857217	-2.426875	-1.643385
H	-1.180836	-2.489025	0.419215
H	-1.615717	-2.737385	-1.267730
H	-3.047577	2.188611	0.387919
H	-2.339693	2.120458	-1.224656
H	-1.305257	2.000589	0.185064
H	-5.352254	-0.729841	1.194759
H	-5.027896	1.651873	-0.686785
H	-7.542531	1.483688	-0.332183
H	-7.266387	0.726643	1.241307
H	-6.829226	2.416091	0.963008

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	1.337503
O1	C12	1.428944
O2	C10	1.208282
O3	C18	1.212048
C4	C6	1.523571
C4	C7	1.509567
C4	C8	1.509421
C4	C5	1.488906
C5	C6	1.519821
C5	H23	1.087167
C5	C9	1.485188
C6	H24	1.084073
C6	C10	1.472045
C7	H25	1.090074
C7	H27	1.091749
C7	H26	1.092182
C8	H29	1.092182
C8	H30	1.091957
C8	H28	1.087553
C9	C11	1.335764
C9	H31	1.086330
C11	C13	1.497795
C11	C14	1.497304
C12	H32	1.092417
C12	C16	1.509277
C12	C15	1.521072
C13	H35	1.093314
C13	H34	1.090100
C13	H33	1.093388
C14	H38	1.092872
C14	H37	1.088523
C14	H36	1.092582
C15	H40	1.090358
C15	C18	1.508575
C15	H39	1.092787
C16	C17	1.348754
C16	C19	1.481939
C17	C20	1.457308
C17	C18	1.473405
C19	H42	1.093265
C19	H41	1.088392
C19	H43	1.090955
C20	H44	1.086787
C20	C21	1.334772
C21	C22	1.488914
C21	H45	1.085812
C22	H48	1.092636
C22	H47	1.089860
C22	H46	1.092446

Solvation input


CPCM Dielectric	-0.02775017Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.43514809	Eh
Nuclear Repulsion	1776.03606429	Eh
Electronic Energy	-2741.47121239	Eh
One Electron Energy	-4838.29668520	Eh
Two Electron Energy	2096.82547281	Eh
Potential Energy	-1926.43207382	Eh
Kinetic Energy	960.99692573	Eh
Virial Ratio	2.00461835
Dispersion correction	-0.021909848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.80686	-13.70989	1.09697
y	10.50523	-8.90093	1.60430
z	4.59722	-4.07440	0.52282
μ [Debye]			5.11556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43514809	Eh
Final Single Point Energy	-965.45705794
CPCM Dielectric	-0.02775017	Eh
Nuclear Repulsion	1776.03606429	Eh
Dispersion correction	-0.021909848	Eh

Report data

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