Bioresmethrin_CONF823_octanol

Title:	Bioresmethrin_CONF823_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454645
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_CONF823_octanol
O	-1.521679	1.508522	0.315829
O	-3.450851	2.529599	0.771400
O	2.495140	2.355603	-1.163690
C	-3.374636	-0.746784	-0.722400
C	-2.673030	-1.115313	0.541355
C	-3.459092	0.183848	0.479391
C	-2.554689	-0.374852	-1.934771
C	-4.667334	-1.439251	-1.082279
C	-3.123764	-2.223127	1.421503
C	-2.829154	1.517004	0.538200
C	-2.767324	-2.371039	2.700364
C	-3.223590	-3.547959	3.507339
C	-1.892825	-1.398767	3.430171
C	-0.827152	2.766241	0.299152
C	0.582458	2.466935	-0.048390
C	1.525196	1.705801	0.715809
C	1.232669	2.828440	-1.177982
C	2.667410	1.669018	-0.009497
C	3.978348	1.004237	0.199980
C	4.174118	-0.177057	-0.721681
C	5.088260	-0.127814	-1.767477
C	3.425811	-1.337921	-0.538048
C	5.259387	-1.219657	-2.610294
C	3.594871	-2.429174	-1.375949
C	4.514875	-2.373424	-2.416198
H	-1.596279	-0.976832	0.507976
H	-4.424451	0.180312	0.973329
H	-3.067302	0.372231	-2.544359
H	-1.567431	0.010105	-1.688936
H	-2.407962	-1.258827	-2.558862
H	-5.290087	-1.649532	-0.212887
H	-5.254572	-0.818195	-1.761520
H	-4.471667	-2.386066	-1.590195
H	-3.764247	-2.979247	0.976448
H	-3.842944	-4.231325	2.926347
H	-3.800575	-3.227370	4.378870
H	-2.371326	-4.113376	3.893925
H	-0.957449	-1.873259	3.735120
H	-2.379434	-1.061762	4.348068
H	-1.643575	-0.516448	2.843769
H	-0.904771	3.237198	1.281695
H	-1.273340	3.438853	-0.436318
H	1.366763	1.244918	1.678666
H	0.935772	3.406140	-2.039909
H	4.023626	0.676568	1.240297
H	4.791019	1.721998	0.060851
H	5.676515	0.768720	-1.924246
H	2.705262	-1.388656	0.270682
H	5.977171	-1.166600	-3.419188
H	3.009477	-3.325811	-1.216105
H	4.649101	-3.225224	-3.070620

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	1.436838
O1	C10	1.326277
O2	C10	1.210883
O3	C17	1.348188
O3	C18	1.353971
C4	C5	1.491691
C4	C6	1.522337
C4	C7	1.510129
C4	C8	1.509997
C5	H26	1.086133
C5	C6	1.519721
C5	C9	1.484949
C6	C10	1.475664
C6	H27	1.084392
C7	H28	1.092018
C7	H29	1.087798
C7	H30	1.091985
C8	H31	1.089900
C8	H33	1.092119
C8	H32	1.091754
C9	C11	1.335819
C9	H34	1.086283
C11	C12	1.498175
C11	C13	1.497558
C12	H37	1.093389
C12	H36	1.093277
C12	H35	1.090018
C13	H40	1.088338
C13	H39	1.092198
C13	H38	1.092275
C14	H41	1.092344
C14	C15	1.482353
C14	H42	1.091974
C15	C17	1.352567
C15	C16	1.432508
C16	H43	1.079170
C16	C18	1.353542
C17	H44	1.079261
C18	C19	1.484713
C19	H46	1.093148
C19	H45	1.091639
C19	C20	1.511040
C20	C22	1.393302
C20	C21	1.389881
C21	H47	1.083694
C21	C23	1.389873
C22	H48	1.084347
C22	C24	1.386179
C23	H49	1.082746
C23	C25	1.386777
C24	H50	1.082679
C24	C25	1.389832
C25	H51	1.082519

Solvation input


CPCM Dielectric	-0.02686971Eh
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	-1079.75237969	Eh
Nuclear Repulsion	2104.17638811	Eh
Electronic Energy	-3183.92876781	Eh
One Electron Energy	-5646.90351537	Eh
Two Electron Energy	2462.97474756	Eh
Potential Energy	-2154.61911908	Eh
Kinetic Energy	1074.86673939	Eh
Virial Ratio	2.00454535
Dispersion correction	-0.023028832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.95297	15.89831	0.94534
y	-18.01061	16.98686	-1.02375
z	6.34038	-6.27005	0.07033
μ [Debye]			3.54640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75237969	Eh
Final Single Point Energy	-1079.77540853
CPCM Dielectric	-0.02686971	Eh
Nuclear Repulsion	2104.17638811	Eh
Dispersion correction	-0.023028832	Eh

Report data

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