Resmethrin_RR_CONF627_octanol

Title:	Resmethrin_RR_CONF627_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416146
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_CONF627_octanol
O	1.727167	-2.028479	-0.103430
O	1.805835	-0.241779	1.240362
O	-2.280669	-0.888262	-0.711422
C	4.598783	0.166903	-0.165280
C	3.585923	1.076271	-0.792145
C	3.276538	-0.404486	-0.647006
C	5.817148	-0.251773	-0.953847
C	4.881490	0.317376	1.309308
C	3.742502	1.638216	-2.147801
C	2.212838	-0.842665	0.275423
C	3.489273	2.894303	-2.530903
C	3.682824	3.307444	-3.959846
C	3.001944	3.988298	-1.631218
C	0.665292	-2.606498	0.650164
C	-0.663698	-2.063982	0.251083
C	-1.932573	-2.540741	0.714216
C	-0.941476	-1.062284	-0.613968
C	-2.876041	-1.791489	0.095861
C	-4.360591	-1.766802	0.176573
C	-4.866820	-0.587356	0.973222
C	-5.134529	-0.720140	2.332719
C	-5.042572	0.657081	0.373592
C	-5.570913	0.365621	3.079608
C	-5.475313	1.745729	1.118893
C	-5.740622	1.603525	2.474466
H	3.060311	1.702420	-0.078866
H	3.346803	-0.993574	-1.554790
H	6.584584	0.524130	-0.913270
H	5.601280	-0.449047	-2.003111
H	6.247515	-1.163062	-0.533639
H	5.151768	-0.641151	1.757733
H	4.043512	0.725805	1.869628
H	5.727348	0.993416	1.450171
H	4.089468	0.946166	-2.909710
H	2.755553	3.701517	-4.384791
H	4.422365	4.108924	-4.040173
H	4.014677	2.480739	-4.588116
H	2.007105	4.324876	-1.936987
H	2.947178	3.708657	-0.580682
H	3.654876	4.862186	-1.704872
H	0.833255	-2.483743	1.722913
H	0.714385	-3.675430	0.438398
H	-2.112441	-3.339360	1.417320
H	-0.330078	-0.412519	-1.220679
H	-4.688398	-2.697768	0.640821
H	-4.786102	-1.748592	-0.830657
H	-5.004238	-1.683864	2.811771
H	-4.845344	0.777938	-0.685286
H	-5.781200	0.242570	4.134656
H	-5.608256	2.707178	0.638859
H	-6.081858	2.451264	3.054866

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	1.424636
O1	C10	1.336249
O2	C10	1.207403
O3	C17	1.353964
O3	C18	1.349812
C4	C8	1.508965
C4	C6	1.518841
C4	C7	1.510477
C4	C5	1.498598
C5	H26	1.084941
C5	C9	1.475840
C5	C6	1.519679
C6	H27	1.084451
C6	C10	1.474562
C7	H30	1.091897
C7	H29	1.089252
C7	H28	1.092076
C8	H33	1.091947
C8	H31	1.092204
C8	H32	1.087649
C9	C11	1.337403
C9	H34	1.086197
C11	C12	1.500009
C11	C13	1.497914
C12	H35	1.093482
C12	H36	1.093501
C12	H37	1.090088
C13	H38	1.093839
C13	H39	1.088496
C13	H40	1.093355
C14	H41	1.092735
C14	C15	1.489901
C14	H42	1.090812
C15	C17	1.352358
C15	C16	1.432423
C16	H43	1.079120
C16	C18	1.354206
C17	H44	1.078935
C18	C19	1.486947
C19	H45	1.090725
C19	H46	1.093574
C19	C20	1.510632
C20	C22	1.392504
C20	C21	1.391953
C21	C23	1.388219
C21	H47	1.084080
C22	C24	1.388486
C22	H48	1.083849
C23	C25	1.388310
C23	H49	1.082815
C24	C25	1.388592
C24	H50	1.082816
C25	H51	1.082575

Solvation input


CPCM Dielectric	-0.02769366Eh
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	-1079.75423447	Eh
Nuclear Repulsion	2046.56154765	Eh
Electronic Energy	-3126.31578211	Eh
One Electron Energy	-5532.49035849	Eh
Two Electron Energy	2406.17457638	Eh
Potential Energy	-2154.59218450	Eh
Kinetic Energy	1074.83795003	Eh
Virial Ratio	2.00457398
Dispersion correction	-0.021608161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.20696	-23.85825	0.34870
y	13.84866	-14.47084	-0.62219
z	-7.76532	7.21060	-0.55472
μ [Debye]			2.29667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75423447	Eh
Final Single Point Energy	-1079.77584263
CPCM Dielectric	-0.02769366	Eh
Nuclear Repulsion	2046.56154765	Eh
Dispersion correction	-0.021608161	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License