Resmethrin_RR_CONF65_octanol

Title:	Resmethrin_RR_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405183
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_CONF65_octanol
O	1.732818	-2.001707	0.081546
O	1.221608	-1.270954	-1.969218
O	-2.583414	-2.502840	-0.423334
C	1.085151	1.406050	-0.263727
C	2.196864	1.440404	-1.260101
C	2.081052	0.251699	-0.337507
C	1.176572	2.262923	0.975132
C	-0.333217	1.225076	-0.748264
C	3.342043	2.380384	-1.133722
C	1.645274	-1.056829	-0.857654
C	4.594129	2.121536	-1.519068
C	5.681196	3.142755	-1.376910
C	5.020593	0.817016	-2.118041
C	0.995421	-3.216130	-0.137815
C	-0.455693	-2.936937	0.023498
C	-1.101711	-2.483565	1.218744
C	-1.408575	-2.922214	-0.936765
C	-2.389514	-2.230722	0.888949
C	-3.522424	-1.634771	1.647109
C	-3.496937	-0.126684	1.551447
C	-2.836665	0.625106	2.519321
C	-4.075887	0.531642	0.469980
C	-2.757795	2.006939	2.412570
C	-3.998331	1.913790	0.360594
C	-3.338857	2.655760	1.331241
H	1.887254	1.230231	-2.281593
H	2.775621	0.201060	0.494194
H	0.804896	3.270670	0.775541
H	2.195592	2.352632	1.352233
H	0.564348	1.842476	1.775825
H	-0.945024	0.728717	0.008772
H	-0.404304	0.647527	-1.667899
H	-0.781368	2.201257	-0.944782
H	3.124265	3.361736	-0.720758
H	6.123988	3.385119	-2.346734
H	5.320363	4.069798	-0.931072
H	6.495536	2.763572	-0.753497
H	5.439527	0.971100	-3.116211
H	5.813466	0.357492	-1.521595
H	4.208885	0.096838	-2.207427
H	1.360005	-3.901029	0.626592
H	1.221218	-3.649141	-1.113335
H	-0.654850	-2.348627	2.191824
H	-1.397217	-3.176683	-1.985250
H	-3.441473	-1.940612	2.691103
H	-4.471242	-2.025876	1.273085
H	-2.379912	0.125210	3.365914
H	-4.592990	-0.038684	-0.292958
H	-2.244981	2.576893	3.177215
H	-4.454877	2.412433	-0.485112
H	-3.280266	3.733423	1.246899

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	1.335124
O1	C14	1.437601
O2	C10	1.208684
O3	C17	1.348975
O3	C18	1.354154
C4	C7	1.509093
C4	C5	1.493267
C4	C6	1.526364
C4	C8	1.509734
C5	H26	1.087877
C5	C9	1.486933
C5	C6	1.509176
C6	C10	1.474008
C6	H27	1.084766
C7	H30	1.092110
C7	H29	1.090254
C7	H28	1.092490
C8	H33	1.091965
C8	H32	1.088276
C8	H31	1.092604
C9	C11	1.335370
C9	H34	1.086747
C11	C12	1.498270
C11	C13	1.497469
C12	H37	1.093423
C12	H36	1.090129
C12	H35	1.093327
C13	H38	1.093431
C13	H39	1.093416
C13	H40	1.088814
C14	H41	1.089186
C14	H42	1.090927
C14	C15	1.486507
C15	C16	1.432305
C15	C17	1.352888
C16	H43	1.079249
C16	C18	1.353193
C17	H44	1.078983
C18	C19	1.487767
C19	C20	1.511333
C19	H46	1.092297
C19	H45	1.090878
C20	C22	1.392174
C20	C21	1.392095
C21	H47	1.084084
C21	C23	1.388193
C22	C24	1.388637
C22	H48	1.083855
C23	H49	1.082824
C23	C25	1.388479
C24	H50	1.082727
C24	C25	1.388374
C25	H51	1.082545

Solvation input


CPCM Dielectric	-0.02443107Eh
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	-1079.75115585	Eh
Nuclear Repulsion	2201.58372472	Eh
Electronic Energy	-3281.33488058	Eh
One Electron Energy	-5842.74059077	Eh
Two Electron Energy	2561.40571019	Eh
Potential Energy	-2154.61006039	Eh
Kinetic Energy	1074.85890453	Eh
Virial Ratio	2.00455153
Dispersion correction	-0.027776276	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.04733	-16.83545	0.21188
y	17.88942	-17.70491	0.18452
z	-0.91595	2.09167	1.17572
μ [Debye]			3.07259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75115585	Eh
Final Single Point Energy	-1079.77893213
CPCM Dielectric	-0.02443107	Eh
Nuclear Repulsion	2201.58372472	Eh
Dispersion correction	-0.027776276	Eh

Report data

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