Resmethrin_RR_CONF142_octanol

Title:	Resmethrin_RR_CONF142_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462909
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF142_octanol
O	0.857956	-0.862738	-1.588564
O	1.241169	1.310448	-1.240392
O	-2.609077	0.707503	0.778046
C	3.778505	0.166665	0.251993
C	4.150131	0.731111	-1.085161
C	3.016900	-0.274663	-0.986981
C	4.660592	-0.881405	0.887810
C	3.138377	1.083297	1.265057
C	5.388553	0.360868	-1.797016
C	1.637829	0.169013	-1.269763
C	6.213885	1.188826	-2.446749
C	7.437474	0.662854	-3.136408
C	6.029954	2.671420	-2.562131
C	-0.511770	-0.589889	-1.923120
C	-1.345928	-0.327708	-0.721624
C	-1.748141	-1.268779	0.281946
C	-1.896877	0.852741	-0.357059
C	-2.512362	-0.586223	1.166155
C	-3.252060	-0.985780	2.391737
C	-4.746082	-0.862063	2.211960
C	-5.475722	-1.904597	1.646762
C	-5.411929	0.306749	2.567955
C	-6.843573	-1.784516	1.446602
C	-6.780385	0.430925	2.366570
C	-7.500238	-0.614329	1.804805
H	3.809484	1.749534	-1.237063
H	3.239296	-1.283594	-1.317237
H	5.513397	-0.413327	1.384413
H	5.050805	-1.603938	0.172193
H	4.105506	-1.439793	1.644191
H	2.572928	1.896040	0.814649
H	3.912347	1.533393	1.890300
H	2.465757	0.530873	1.924841
H	5.642054	-0.695327	-1.793677
H	7.426598	0.912478	-4.201025
H	8.345098	1.113145	-2.725110
H	7.530127	-0.419670	-3.047238
H	5.926330	2.966019	-3.609999
H	5.165029	3.055169	-2.025120
H	6.910559	3.196680	-2.183245
H	-0.847051	-1.491614	-2.434496
H	-0.574567	0.237163	-2.632184
H	-1.503586	-2.318818	0.328276
H	-1.873181	1.838511	-0.795274
H	-2.927156	-0.377749	3.241011
H	-2.983212	-2.017740	2.621786
H	-4.969458	-2.820042	1.362121
H	-4.858494	1.125998	3.011929
H	-7.397923	-2.606445	1.011302
H	-7.284616	1.345991	2.650759
H	-8.567413	-0.519394	1.649790

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	C14	1.436149
O1	C10	1.332046
O2	C10	1.208750
O3	C17	1.347882
O3	C18	1.354145
C4	C7	1.510229
C4	C6	1.519825
C4	C8	1.508733
C4	C5	1.498228
C5	H26	1.084574
C5	C9	1.475638
C5	C6	1.518365
C6	C10	1.476025
C6	H27	1.084652
C7	H29	1.089233
C7	H30	1.091801
C7	H28	1.092240
C8	H31	1.087728
C8	H32	1.092037
C8	H33	1.092202
C9	H34	1.086196
C9	C11	1.337475
C11	C12	1.499815
C11	C13	1.498409
C12	H36	1.093485
C12	H35	1.093545
C12	H37	1.090135
C13	H39	1.087998
C13	H40	1.093123
C13	H38	1.093414
C14	H42	1.091206
C14	C15	1.485985
C14	H41	1.089508
C15	C17	1.352743
C15	C16	1.433368
C16	H43	1.079136
C16	C18	1.353419
C17	H44	1.079044
C18	C19	1.486220
C19	C20	1.509877
C19	H46	1.090937
C19	H45	1.093860
C20	C21	1.392372
C20	C22	1.391476
C21	C23	1.387624
C21	H47	1.084142
C22	H48	1.083777
C22	C24	1.388758
C23	C25	1.388833
C23	H49	1.082754
C24	H50	1.082755
C24	C25	1.387921
C25	H51	1.082546

Solvation input


CPCM Dielectric	-0.02602683Eh
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	-1079.75542918	Eh
Nuclear Repulsion	2027.41957439	Eh
Electronic Energy	-3107.17500357	Eh
One Electron Energy	-5494.26249167	Eh
Two Electron Energy	2387.08748810	Eh
Potential Energy	-2154.61441517	Eh
Kinetic Energy	1074.85898599	Eh
Virial Ratio	2.00455543
Dispersion correction	-0.021615542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.08799	-31.62200	0.46599
y	2.96814	-3.95414	-0.98599
z	-3.11463	3.17696	0.06234
μ [Debye]			2.77652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75542918	Eh
Final Single Point Energy	-1079.77704472
CPCM Dielectric	-0.02602683	Eh
Nuclear Repulsion	2027.41957439	Eh
Dispersion correction	-0.021615542	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License