Resmethrin_RR_CONF983_octanol

Title:	Resmethrin_RR_CONF983_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409258
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_CONF983_octanol
O	0.973639	-0.055389	-0.121217
O	2.185797	1.533038	0.870398
O	-2.584838	-2.026744	-0.802169
C	4.568110	-0.166011	-0.290319
C	4.345367	1.039810	-1.152683
C	3.173946	0.140771	-0.812431
C	5.238580	-1.380487	-0.884409
C	4.909067	0.043165	1.164648
C	4.806023	1.109850	-2.556460
C	2.099179	0.632429	0.069151
C	5.625644	2.032337	-3.070160
C	5.996577	2.009863	-4.522621
C	6.231477	3.156850	-2.285097
C	-0.159968	0.302928	0.666277
C	-1.297836	-0.556291	0.246717
C	-2.602744	-0.544373	0.837509
C	-1.347516	-1.476580	-0.741937
C	-3.340386	-1.455869	0.159661
C	-4.749771	-1.920707	0.281352
C	-5.483056	-1.161207	1.352167
C	-5.512349	-1.632293	2.661032
C	-6.110231	0.046813	1.059812
C	-6.157093	-0.913677	3.658832
C	-6.755712	0.767980	2.054459
C	-6.780202	0.289657	3.357869
H	4.353496	1.978758	-0.608554
H	2.833770	-0.517624	-1.604587
H	5.003871	-2.272629	-0.300311
H	6.323963	-1.258209	-0.877728
H	4.934864	-1.572591	-1.912885
H	4.534233	0.982881	1.564599
H	5.994400	0.049914	1.286044
H	4.516693	-0.766938	1.783298
H	4.430117	0.338515	-3.222853
H	7.073983	1.875197	-4.651572
H	5.490696	1.211880	-5.066418
H	5.745742	2.957530	-5.007322
H	6.151144	3.030615	-1.207093
H	7.292184	3.261826	-2.523846
H	5.763036	4.110215	-2.544034
H	-0.406169	1.358866	0.521994
H	0.056121	0.162156	1.729255
H	-2.934068	0.069537	1.660255
H	-0.627184	-1.837787	-1.458336
H	-4.764472	-2.991849	0.505106
H	-5.258704	-1.801741	-0.680053
H	-5.027762	-2.571313	2.902741
H	-6.094763	0.426244	0.044530
H	-6.173290	-1.295017	4.671965
H	-7.242186	1.704013	1.810546
H	-7.285022	0.850679	4.133942

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	1.332732
O1	C14	1.426044
O2	C10	1.208551
O3	C17	1.355461
O3	C18	1.349766
C4	C5	1.499097
C4	C8	1.508952
C4	C6	1.520003
C4	C7	1.509114
C5	H26	1.085249
C5	C9	1.479087
C5	C6	1.515345
C6	C10	1.474462
C6	H27	1.084765
C7	H28	1.091868
C7	H30	1.089454
C7	H29	1.092270
C8	H32	1.092122
C8	H31	1.087900
C8	H33	1.092223
C9	C11	1.336656
C9	H34	1.086436
C11	C12	1.499246
C11	C13	1.499296
C12	H37	1.093584
C12	H35	1.093420
C12	H36	1.090141
C13	H40	1.093339
C13	H38	1.088339
C13	H39	1.092301
C14	C15	1.486281
C14	H41	1.093818
C14	H42	1.093816
C15	C16	1.432467
C15	C17	1.351605
C16	H43	1.078690
C16	C18	1.354407
C17	H44	1.078228
C18	C19	1.489043
C19	H45	1.094362
C19	H46	1.094288
C19	C20	1.503726
C20	C21	1.391369
C20	C22	1.392168
C21	H47	1.083977
C21	C23	1.388419
C22	H48	1.083976
C22	C24	1.387822
C23	H49	1.082645
C23	C25	1.388112
C24	C25	1.388622
C24	H50	1.082732
C25	H51	1.082533

Solvation input


CPCM Dielectric	-0.02432578Eh
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	-1079.75468182	Eh
Nuclear Repulsion	1986.03547942	Eh
Electronic Energy	-3065.79016123	Eh
One Electron Energy	-5410.80916043	Eh
Two Electron Energy	2345.01899919	Eh
Potential Energy	-2154.59786128	Eh
Kinetic Energy	1074.84317946	Eh
Virial Ratio	2.00456951
Dispersion correction	-0.021184301	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.22509	-32.16288	0.06221
y	6.78555	-7.25511	-0.46957
z	-8.85951	8.46403	-0.39548
μ [Debye]			1.56846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75468182	Eh
Final Single Point Energy	-1079.77586612
CPCM Dielectric	-0.02432578	Eh
Nuclear Repulsion	1986.03547942	Eh
Dispersion correction	-0.021184301	Eh

Report data

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