Resmethrin_RR_CONF258_octanol

Title:	Resmethrin_RR_CONF258_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445389
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_CONF258_octanol
O	1.263162	-0.686850	1.178839
O	2.057264	-1.698201	-0.649905
O	-2.299588	-2.726971	-0.508242
C	2.377057	1.294743	-1.587799
C	3.710666	0.724865	-1.207280
C	2.553619	0.608008	-0.242172
C	2.183787	2.790663	-1.539986
C	1.599528	0.632128	-2.697535
C	4.865884	1.584165	-0.854637
C	1.952446	-0.710378	0.039092
C	5.958165	1.763488	-1.603796
C	7.076010	2.650516	-1.144399
C	6.170574	1.127378	-2.943380
C	0.585459	-1.888836	1.580997
C	-0.720984	-2.040933	0.888399
C	-1.936551	-1.334605	1.172117
C	-1.008265	-2.865274	-0.145100
C	-2.860994	-1.791188	0.294428
C	-4.301072	-1.490340	0.064923
C	-4.794748	-0.408852	0.986051
C	-4.526476	0.929510	0.708624
C	-5.502544	-0.724400	2.141302
C	-4.957530	1.930333	1.567158
C	-5.938798	0.275302	3.001460
C	-5.666405	1.605805	2.716997
H	3.955076	-0.200693	-1.720009
H	2.569217	1.282835	0.607360
H	2.574751	3.255896	-2.447754
H	2.684041	3.255375	-0.690547
H	1.122536	3.039247	-1.473436
H	1.839666	1.114492	-3.647591
H	0.523212	0.734120	-2.542282
H	1.823879	-0.426557	-2.807609
H	4.806089	2.112055	0.093114
H	6.875680	3.098172	-0.170760
H	8.014390	2.093892	-1.071051
H	7.253965	3.460151	-1.857376
H	6.293401	1.894539	-3.712828
H	7.088932	0.534370	-2.953139
H	5.351978	0.481188	-3.255451
H	0.439813	-1.772635	2.654233
H	1.221461	-2.760427	1.422431
H	-2.088074	-0.592125	1.940083
H	-0.420684	-3.582279	-0.697507
H	-4.892304	-2.399865	0.208626
H	-4.449201	-1.191779	-0.977744
H	-3.975618	1.190592	-0.187776
H	-5.718556	-1.761607	2.370224
H	-4.742761	2.966187	1.336685
H	-6.493560	0.012928	3.893477
H	-6.006092	2.386653	3.385406

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	1.332175
O1	C14	1.437283
O2	C10	1.208924
O3	C18	1.354675
O3	C17	1.348523
C4	C7	1.509111
C4	C5	1.499356
C4	C6	1.521016
C4	C8	1.508351
C5	H26	1.085949
C5	C6	1.511240
C5	C9	1.482323
C6	H27	1.085053
C6	C10	1.476028
C7	H28	1.092400
C7	H29	1.089843
C7	H30	1.092006
C8	H31	1.092221
C8	H33	1.087779
C8	H32	1.092228
C9	H34	1.086497
C9	C11	1.336590
C11	C12	1.499147
C11	C13	1.498078
C12	H35	1.090184
C12	H36	1.093511
C12	H37	1.093395
C13	H40	1.088600
C13	H39	1.093222
C13	H38	1.093468
C14	H42	1.090556
C14	C15	1.486479
C14	H41	1.089289
C15	C16	1.434224
C15	C17	1.352845
C16	C18	1.354031
C16	H43	1.078892
C17	H44	1.079121
C18	C19	1.488962
C19	H46	1.094639
C19	H45	1.094277
C19	C20	1.503931
C20	C22	1.391097
C20	C21	1.392892
C21	C23	1.387276
C21	H47	1.084039
C22	C24	1.389098
C22	H48	1.083912
C23	C25	1.389227
C23	H49	1.082699
C24	C25	1.387572
C24	H50	1.082726
C25	H51	1.082535

Solvation input


CPCM Dielectric	-0.02414086Eh
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	-1079.75494389	Eh
Nuclear Repulsion	2054.93238068	Eh
Electronic Energy	-3134.68732457	Eh
One Electron Energy	-5549.06670213	Eh
Two Electron Energy	2414.37937756	Eh
Potential Energy	-2154.60141036	Eh
Kinetic Energy	1074.84646647	Eh
Virial Ratio	2.00456668
Dispersion correction	-0.022313957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.79313	-23.97347	-0.18034
y	17.55817	-16.63030	0.92787
z	-11.70576	12.08331	0.37754
μ [Debye]			2.58715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75494389	Eh
Final Single Point Energy	-1079.77725784
CPCM Dielectric	-0.02414086	Eh
Nuclear Repulsion	2054.93238068	Eh
Dispersion correction	-0.022313957	Eh

Report data

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