Allethrin_RR_CONF22_water

Title:	Allethrin_RR_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453586
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_CONF22_water
O	-0.039763	-0.233405	0.053480
O	0.986216	0.578759	-1.768344
O	-4.082500	-2.529403	0.131904
C	2.881296	1.858955	0.394921
C	3.531888	0.662948	-0.202463
C	2.116082	0.541800	0.340783
C	3.284875	2.296729	1.781614
C	2.496284	3.011679	-0.499397
C	4.637224	-0.076461	0.454314
C	0.998810	0.315992	-0.586586
C	4.888345	-1.367508	0.221665
C	-1.218448	-0.587149	-0.673971
C	6.039576	-2.076936	0.861465
C	4.030412	-2.178980	-0.707707
C	-1.770478	-1.912473	-0.182755
C	-2.324196	0.404487	-0.429249
C	-3.486153	-0.205669	-0.100321
C	-3.248977	-1.659734	-0.025762
C	-2.062584	1.852318	-0.606095
C	-4.760998	0.461756	0.114505
C	-5.905314	-0.083350	0.540173
C	-7.160063	0.696581	0.730232
H	3.568418	0.665445	-1.289903
H	2.013815	0.041609	1.296618
H	3.502564	1.456279	2.440473
H	4.174366	2.928571	1.740459
H	2.487080	2.880702	2.243598
H	2.304735	2.715240	-1.527642
H	1.608769	3.522800	-0.122581
H	3.308875	3.739894	-0.519851
H	5.283511	0.475034	1.130535
H	-0.997250	-0.626071	-1.743167
H	6.717546	-2.481588	0.105371
H	6.614922	-1.422855	1.516197
H	5.693663	-2.930285	1.450225
H	4.282424	-3.238303	-0.665835
H	2.968528	-2.081051	-0.471562
H	4.150831	-1.859019	-1.745660
H	-1.359348	-2.167212	0.797804
H	-1.572818	-2.749267	-0.851968
H	-2.966115	2.455093	-0.566142
H	-1.567459	2.040744	-1.559771
H	-1.388946	2.215936	0.173367
H	-4.766904	1.527751	-0.093105
H	-5.961825	-1.139213	0.772341
H	-7.027841	1.752181	0.492089
H	-7.963137	0.303457	0.102203
H	-7.515492	0.620878	1.760656

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	1.337967
O1	C12	1.429552
O2	C10	1.210685
O3	C18	1.214884
C4	C6	1.524264
C4	C7	1.509119
C4	C8	1.508911
C4	C5	1.486799
C5	C6	1.521282
C5	H23	1.088056
C5	C9	1.483189
C6	H24	1.083637
C6	C10	1.469455
C7	H26	1.091839
C7	H25	1.089881
C7	H27	1.091298
C8	H29	1.091292
C8	H30	1.091338
C8	H28	1.087131
C9	H31	1.085868
C9	C11	1.335661
C11	C13	1.495983
C11	C14	1.502754
C12	H32	1.092531
C12	C15	1.517404
C12	C16	1.505294
C13	H35	1.092931
C13	H34	1.089733
C13	H33	1.093190
C14	H38	1.092805
C14	H37	1.092224
C14	H36	1.089692
C15	H40	1.089559
C15	C18	1.508139
C15	H39	1.093351
C16	C19	1.481867
C16	C17	1.353007
C17	C18	1.475167
C17	C20	1.454935
C19	H42	1.090940
C19	H41	1.086877
C19	H43	1.092505
C20	H44	1.086040
C20	C21	1.337084
C21	H45	1.082563
C21	C22	1.489567
C22	H46	1.090177
C22	H48	1.092627
C22	H47	1.092655

Solvation input


CPCM Dielectric	-0.03245007Eh
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	-965.42291340	Eh
Nuclear Repulsion	1777.12067532	Eh
Electronic Energy	-2742.54358872	Eh
One Electron Energy	-4840.57839659	Eh
Two Electron Energy	2098.03480787	Eh
Potential Energy	-1926.41987797	Eh
Kinetic Energy	960.99696457	Eh
Virial Ratio	2.00460558
Dispersion correction	-0.022008185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.48655	-13.17676	1.30980
y	8.30172	-6.94583	1.35589
z	4.80740	-4.10785	0.69956
μ [Debye]			5.11110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4229134	Eh
Final Single Point Energy	-965.44492158
CPCM Dielectric	-0.03245007	Eh
Nuclear Repulsion	1777.12067532	Eh
Dispersion correction	-0.022008185	Eh

Report data

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