Resmethrin_RR_CONF449_octanol

Title:	Resmethrin_RR_CONF449_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405228
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF449_octanol
O	1.469839	-1.783601	0.329301
O	1.420058	-1.164058	-1.820824
O	-2.817748	-2.488168	1.148211
C	2.128534	1.620944	-0.564488
C	3.358340	1.017074	-1.172261
C	2.528640	0.201107	-0.198140
C	2.259521	2.643508	0.539102
C	0.939541	1.880112	-1.457287
C	4.718505	1.437245	-0.786649
C	1.759392	-0.961964	-0.677584
C	5.768425	1.598394	-1.599182
C	7.087396	2.065012	-1.059014
C	5.754367	1.365914	-3.079634
C	0.645561	-2.932190	0.070931
C	-0.792141	-2.598428	0.248027
C	-1.628520	-1.775469	-0.577634
C	-1.575540	-2.994939	1.277627
C	-2.843112	-1.742307	0.018447
C	-4.108021	-1.030024	-0.295496
C	-4.434311	0.002946	0.757108
C	-5.410343	-0.238377	1.717881
C	-3.726211	1.201678	0.805288
C	-5.677057	0.699294	2.708003
C	-3.990156	2.139902	1.791763
C	-4.966758	1.890328	2.748665
H	3.232220	0.721084	-2.207895
H	2.933538	0.090235	0.801843
H	3.044081	2.403217	1.255189
H	1.324033	2.719523	1.097119
H	2.476795	3.630448	0.124897
H	0.975006	2.909707	-1.819491
H	0.002021	1.759835	-0.909183
H	0.904023	1.231938	-2.329969
H	4.870821	1.641795	0.269141
H	7.870981	1.322927	-1.234818
H	7.413527	2.980816	-1.559937
H	7.048815	2.265369	0.011927
H	5.856729	2.311837	-3.618656
H	6.605340	0.749644	-3.379296
H	4.852196	0.878292	-3.443402
H	0.953512	-3.676591	0.804244
H	0.851295	-3.335238	-0.921100
H	-1.359397	-1.272898	-1.492996
H	-1.389579	-3.620411	2.137417
H	-4.932735	-1.742306	-0.386610
H	-3.990734	-0.555569	-1.271222
H	-5.968695	-1.166919	1.693294
H	-2.959269	1.401007	0.065105
H	-6.440832	0.496500	3.448153
H	-3.433027	3.068033	1.814638
H	-5.173853	2.622212	3.518929

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	1.331445
O1	C14	1.437166
O2	C10	1.209540
O3	C17	1.347830
O3	C18	1.354001
C4	C8	1.509292
C4	C7	1.510201
C4	C5	1.498823
C4	C6	1.519945
C5	C9	1.474886
C5	C6	1.517602
C5	H26	1.084460
C6	C10	1.474565
C6	H27	1.084528
C7	H30	1.092165
C7	H29	1.091924
C7	H28	1.089061
C8	H31	1.092024
C8	H32	1.092625
C8	H33	1.087642
C9	C11	1.337352
C9	H34	1.086155
C11	C12	1.499733
C11	C13	1.498660
C12	H37	1.090205
C12	H36	1.093610
C12	H35	1.093436
C13	H39	1.092585
C13	H40	1.088124
C13	H38	1.093523
C14	C15	1.486522
C14	H42	1.090367
C14	H41	1.089364
C15	C17	1.353149
C15	C16	1.434750
C16	H43	1.078375
C16	C18	1.353383
C17	H44	1.079368
C18	C19	1.485228
C19	H46	1.091286
C19	H45	1.093527
C19	C20	1.510453
C20	C22	1.393085
C20	C21	1.390669
C21	C23	1.389498
C21	H47	1.083767
C22	C24	1.386746
C22	H48	1.084344
C23	H49	1.082728
C23	C25	1.387350
C24	H50	1.082748
C24	C25	1.389856
C25	H51	1.082520

Solvation input


CPCM Dielectric	-0.02531343Eh
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	-1079.75512585	Eh
Nuclear Repulsion	2080.68984643	Eh
Electronic Energy	-3160.44497228	Eh
One Electron Energy	-5600.53670910	Eh
Two Electron Energy	2440.09173682	Eh
Potential Energy	-2154.61278698	Eh
Kinetic Energy	1074.85766113	Eh
Virial Ratio	2.00455638
Dispersion correction	-0.022527469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.95447	-23.70573	0.24874
y	18.60274	-18.23953	0.36321
z	-7.18133	7.70473	0.52340
μ [Debye]			1.73837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75512585	Eh
Final Single Point Energy	-1079.77765332
CPCM Dielectric	-0.02531343	Eh
Nuclear Repulsion	2080.68984643	Eh
Dispersion correction	-0.022527469	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License