Bioresmethrin_CONF480_octanol

Title:	Bioresmethrin_CONF480_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454570
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF480_octanol
O	-1.469929	2.126292	0.756967
O	-2.095430	1.303558	-1.224519
O	2.233655	2.061736	-1.626963
C	-4.120914	-0.271121	0.615028
C	-3.023245	-1.171030	0.131393
C	-2.668585	0.143410	0.788823
C	-4.996680	0.419669	-0.400216
C	-4.856790	-0.638457	1.880013
C	-2.671170	-2.435389	0.818644
C	-2.065836	1.222246	-0.018614
C	-2.842024	-3.665732	0.325798
C	-2.423844	-4.875235	1.106579
C	-3.457012	-3.958975	-1.008353
C	-0.778463	3.209315	0.111507
C	0.571953	2.792752	-0.352362
C	1.767586	2.714136	0.433755
C	0.924425	2.379961	-1.593047
C	2.744393	2.268054	-0.389879
C	4.177393	1.937952	-0.175551
C	4.407856	0.446133	-0.119700
C	4.848625	-0.253400	-1.238205
C	4.144326	-0.258513	1.052335
C	5.026439	-1.630442	-1.186373
C	4.322020	-1.632851	1.107696
C	4.763503	-2.324073	-0.013807
H	-2.898109	-1.173460	-0.946992
H	-2.300893	0.089291	1.808237
H	-4.497033	0.596428	-1.350060
H	-5.876529	-0.193482	-0.605453
H	-5.350328	1.381487	-0.021913
H	-5.653730	-1.352698	1.661139
H	-4.208373	-1.089802	2.630301
H	-5.318305	0.242880	2.329687
H	-2.230648	-2.340586	1.807261
H	-1.702634	-5.475418	0.545104
H	-3.277096	-5.528572	1.308217
H	-1.968667	-4.613186	2.061796
H	-4.330136	-4.606342	-0.890120
H	-2.758237	-4.501852	-1.650286
H	-3.780701	-3.068693	-1.544593
H	-0.700140	3.978893	0.877963
H	-1.376305	3.611902	-0.706523
H	1.877518	2.965295	1.477510
H	0.374125	2.277972	-2.515295
H	4.491217	2.400843	0.761297
H	4.786880	2.380986	-0.967593
H	5.060256	0.281343	-2.156865
H	3.798405	0.274827	1.930631
H	5.372758	-2.161182	-2.064290
H	4.117570	-2.165233	2.028108
H	4.904553	-3.396519	0.028758

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	1.437944
O1	C10	1.331890
O2	C10	1.209006
O3	C17	1.347776
O3	C18	1.354178
C4	C5	1.499539
C4	C6	1.520296
C4	C8	1.508853
C4	C7	1.508270
C5	C6	1.511870
C5	C9	1.481511
C5	H26	1.085624
C6	H27	1.085049
C6	C10	1.476194
C7	H28	1.087701
C7	H30	1.092371
C7	H29	1.091884
C8	H32	1.089536
C8	H33	1.091768
C8	H31	1.092318
C9	H34	1.086467
C9	C11	1.336350
C11	C13	1.498052
C11	C12	1.499130
C12	H35	1.093443
C12	H37	1.090090
C12	H36	1.093410
C13	H40	1.088545
C13	H38	1.093347
C13	H39	1.093197
C14	H41	1.088963
C14	C15	1.487388
C14	H42	1.090259
C15	C17	1.354228
C15	C16	1.433073
C16	H43	1.079162
C16	C18	1.353334
C17	H44	1.078783
C18	C19	1.486066
C19	C20	1.510548
C19	H46	1.093199
C19	H45	1.091072
C20	C21	1.390927
C20	C22	1.392710
C21	C23	1.389442
C21	H47	1.083824
C22	C24	1.386883
C22	H48	1.084213
C23	C25	1.387505
C23	H49	1.082756
C24	C25	1.389411
C24	H50	1.082769
C25	H51	1.082519

Solvation input


CPCM Dielectric	-0.02541476Eh
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	-1079.75459724	Eh
Nuclear Repulsion	2081.23955854	Eh
Electronic Energy	-3160.99415578	Eh
One Electron Energy	-5602.07313601	Eh
Two Electron Energy	2441.07898023	Eh
Potential Energy	-2154.61578217	Eh
Kinetic Energy	1074.86118493	Eh
Virial Ratio	2.00455260
Dispersion correction	-0.021977987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.06042	22.02723	-0.03320
y	-19.75531	19.69354	-0.06177
z	5.81257	-4.75721	1.05536
μ [Debye]			2.68843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75459724	Eh
Final Single Point Energy	-1079.77657522
CPCM Dielectric	-0.02541476	Eh
Nuclear Repulsion	2081.23955854	Eh
Dispersion correction	-0.021977987	Eh

Report data

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