Resmethrin_RR_CONF702_octanol

Title:	Resmethrin_RR_CONF702_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405169
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_CONF702_octanol
O	1.595720	-1.973473	-0.414427
O	0.722209	-0.446117	-1.793332
O	-2.891523	-2.208288	-0.241772
C	2.170009	1.474671	0.282441
C	2.862653	1.454828	-1.038509
C	2.539634	0.140258	-0.350394
C	2.949134	1.834902	1.524514
C	0.728160	1.915653	0.344192
C	4.270463	1.880807	-1.224431
C	1.524291	-0.751142	-0.942135
C	4.979086	1.696696	-2.342088
C	6.383108	2.203946	-2.467953
C	4.448069	0.988243	-3.550296
C	0.640181	-2.950741	-0.848703
C	-0.720388	-2.650353	-0.332302
C	-1.091580	-2.408360	1.029690
C	-1.856164	-2.508805	-1.052038
C	-2.418335	-2.139606	1.024812
C	-3.366280	-1.718782	2.083656
C	-3.816754	-0.279819	1.947959
C	-5.090139	0.095502	2.366086
C	-2.965532	0.700442	1.444217
C	-5.502355	1.418989	2.290861
C	-3.375277	2.023612	1.365233
C	-4.645092	2.389355	1.790150
H	2.209403	1.660130	-1.881491
H	3.364499	-0.374356	0.129704
H	3.014343	2.918868	1.638999
H	3.964004	1.438295	1.517892
H	2.451309	1.440801	2.412505
H	0.201064	1.412890	1.157319
H	0.182439	1.730570	-0.578209
H	0.680318	2.988364	0.540377
H	4.746065	2.397834	-0.396331
H	7.080783	1.384918	-2.661873
H	6.476920	2.894057	-3.310881
H	6.715659	2.724862	-1.569928
H	3.480380	0.516937	-3.385935
H	4.345003	1.678248	-4.391869
H	5.143267	0.211296	-3.876594
H	1.017798	-3.888834	-0.442685
H	0.638017	-3.035301	-1.937277
H	-0.447650	-2.415974	1.895464
H	-2.068348	-2.591103	-2.106812
H	-2.869346	-1.855508	3.047373
H	-4.242169	-2.373151	2.097211
H	-5.768658	-0.655459	2.754391
H	-1.970416	0.434709	1.106918
H	-6.497018	1.690911	2.621029
H	-2.696545	2.768971	0.969016
H	-4.966070	3.421137	1.727331

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	1.333293
O1	C14	1.434121
O2	C10	1.208682
O3	C18	1.353831
O3	C17	1.348633
C4	C5	1.491663
C4	C7	1.509817
C4	C8	1.509042
C4	C6	1.522419
C5	C9	1.482550
C5	H26	1.086049
C5	C6	1.518531
C6	H27	1.084308
C6	C10	1.475016
C7	H28	1.091944
C7	H29	1.089634
C7	H30	1.091638
C8	H33	1.091552
C8	H32	1.087608
C8	H31	1.091685
C9	H34	1.085939
C9	C11	1.336114
C11	C12	1.498140
C11	C13	1.497882
C12	H36	1.093426
C12	H37	1.090134
C12	H35	1.093235
C13	H40	1.092436
C13	H38	1.088837
C13	H39	1.093149
C14	C15	1.485951
C14	H42	1.091855
C14	H41	1.089708
C15	C17	1.352051
C15	C16	1.432259
C16	C18	1.353710
C16	H43	1.079013
C17	H44	1.079047
C18	C19	1.482175
C19	H45	1.092881
C19	H46	1.093419
C19	C20	1.513920
C20	C21	1.391835
C20	C22	1.392568
C21	H47	1.084025
C21	C23	1.388236
C22	H48	1.083808
C22	C24	1.387411
C23	H49	1.082731
C23	C25	1.388244
C24	H50	1.083155
C24	C25	1.388075
C25	H51	1.082380

Solvation input


CPCM Dielectric	-0.02573364Eh
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	-1079.75280254	Eh
Nuclear Repulsion	2126.03599225	Eh
Electronic Energy	-3205.78879480	Eh
One Electron Energy	-5691.43652552	Eh
Two Electron Energy	2485.64773073	Eh
Potential Energy	-2154.62599922	Eh
Kinetic Energy	1074.87319668	Eh
Virial Ratio	2.00453970
Dispersion correction	-0.024363544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.75722	-21.96818	0.78904
y	15.40583	-15.72041	-0.31458
z	-2.63816	3.46932	0.83116
μ [Debye]			3.02076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75280254	Eh
Final Single Point Energy	-1079.77716609
CPCM Dielectric	-0.02573364	Eh
Nuclear Repulsion	2126.03599225	Eh
Dispersion correction	-0.024363544	Eh

Report data

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