Bioresmethrin_CONF541_octanol

Title:	Bioresmethrin_CONF541_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454594
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_CONF541_octanol
O	-1.125778	0.941932	1.469553
O	-1.021571	-1.281524	1.241747
O	2.443390	2.064223	-0.937969
C	-3.650521	-0.727276	-0.423699
C	-3.972365	-1.353869	0.889375
C	-3.082784	-0.128184	0.856656
C	-2.748415	-1.458401	-1.387615
C	-4.699866	0.110864	-1.112156
C	-5.327811	-1.277424	1.495467
C	-1.654165	-0.251305	1.200277
C	-5.576505	-1.176636	2.803696
C	-6.977266	-1.124079	3.332445
C	-4.501158	-1.100093	3.843238
C	0.269242	1.017612	1.805489
C	1.118267	1.155380	0.593142
C	1.439819	0.167328	-0.395401
C	1.756186	2.283275	0.200271
C	2.242809	0.774987	-1.299823
C	2.940092	0.291153	-2.519086
C	4.435108	0.221917	-2.317773
C	5.002746	-0.863488	-1.654598
C	5.264066	1.251599	-2.750630
C	6.370752	-0.920560	-1.432068
C	6.634500	1.198297	-2.527411
C	7.191835	0.112410	-1.867162
H	-3.431053	-2.275765	1.089639
H	-3.538031	0.808275	1.159664
H	-3.350969	-2.055434	-2.075933
H	-2.163452	-0.758178	-1.988067
H	-2.055852	-2.137496	-0.894409
H	-5.366412	-0.516816	-1.707454
H	-5.314523	0.675035	-0.410533
H	-4.233286	0.828479	-1.789957
H	-6.170857	-1.335119	0.811850
H	-7.145120	-0.207784	3.905157
H	-7.171741	-1.954345	4.016587
H	-7.721012	-1.162938	2.536420
H	-4.543468	-0.144818	4.374207
H	-3.497182	-1.211762	3.437052
H	-4.640911	-1.876431	4.600107
H	0.562242	0.155424	2.405215
H	0.361497	1.904254	2.430747
H	1.120923	-0.862292	-0.422981
H	1.810280	3.275573	0.622187
H	2.707083	0.938926	-3.368733
H	2.544641	-0.697299	-2.757492
H	4.367384	-1.671881	-1.310208
H	4.837781	2.101806	-3.270580
H	6.796950	-1.773805	-0.919306
H	7.267013	2.007266	-2.871135
H	8.259629	0.069195	-1.693751

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	1.436893
O1	C10	1.332485
O2	C10	1.209647
O3	C17	1.347525
O3	C18	1.353994
C4	C6	1.523334
C4	C8	1.509164
C4	C5	1.490089
C4	C7	1.509130
C5	C9	1.486750
C5	H26	1.087666
C5	C6	1.514836
C6	H27	1.084444
C6	C10	1.474512
C7	H28	1.092383
C7	H30	1.088148
C7	H29	1.092262
C8	H33	1.091825
C8	H32	1.090122
C8	H31	1.092083
C9	C11	1.335466
C9	H34	1.086916
C11	C12	1.498155
C11	C13	1.497624
C12	H35	1.093513
C12	H37	1.090103
C12	H36	1.093258
C13	H38	1.093741
C13	H39	1.088772
C13	H40	1.093198
C14	C15	1.486475
C14	H42	1.088849
C14	H41	1.090362
C15	C17	1.354044
C15	C16	1.434176
C16	H43	1.078227
C16	C18	1.353522
C17	H44	1.079627
C18	C19	1.485564
C19	H45	1.093528
C19	H46	1.090989
C19	C20	1.510097
C20	C21	1.392881
C20	C22	1.390964
C21	H47	1.084338
C21	C23	1.387162
C22	C24	1.389517
C22	H48	1.083937
C23	C25	1.389428
C23	H49	1.082865
C24	H50	1.082890
C24	C25	1.387697
C25	H51	1.082646

Solvation input


CPCM Dielectric	-0.02404401Eh
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	-1079.75382129	Eh
Nuclear Repulsion	2054.00399679	Eh
Electronic Energy	-3133.75781807	Eh
One Electron Energy	-5547.27210167	Eh
Two Electron Energy	2413.51428359	Eh
Potential Energy	-2154.60801852	Eh
Kinetic Energy	1074.85419723	Eh
Virial Ratio	2.00455841
Dispersion correction	-0.022846630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.19318	27.60434	-0.58884
y	-7.22630	7.84231	0.61601
z	5.40395	-5.37415	0.02980
μ [Debye]			2.16738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75382129	Eh
Final Single Point Energy	-1079.77666792
CPCM Dielectric	-0.02404401	Eh
Nuclear Repulsion	2054.00399679	Eh
Dispersion correction	-0.022846630	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License