Bioresmethrin_CONF492_octanol

Title:	Bioresmethrin_CONF492_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454577
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_CONF492_octanol
O	-1.625776	1.796898	0.061046
O	-1.725221	-0.170929	-0.995799
O	2.469506	0.804823	0.517913
C	-4.527108	-0.280471	0.449360
C	-3.541379	-1.157295	1.161541
C	-3.172959	0.276037	0.860841
C	-4.838869	-0.566240	-0.998241
C	-5.710233	0.249813	1.221180
C	-3.732431	-1.576800	2.570701
C	-2.117939	0.570212	-0.127150
C	-4.117359	-2.793248	2.966360
C	-4.271238	-3.122967	4.419986
C	-4.431679	-3.916562	2.026495
C	-0.618282	2.273120	-0.826876
C	0.749324	1.842840	-0.422190
C	1.967606	2.442477	-0.876611
C	1.120636	0.853711	0.422734
C	2.977993	1.772988	-0.273332
C	4.457782	1.895071	-0.354135
C	5.073988	0.838052	-1.239612
C	5.274780	-0.457794	-0.770430
C	5.426128	1.137947	-2.552208
C	5.811868	-1.433352	-1.598775
C	5.968189	0.165199	-3.381473
C	6.159845	-1.125134	-2.907330
H	-3.053984	-1.883718	0.517841
H	-3.203275	0.967742	1.696271
H	-5.703636	-1.230295	-1.059804
H	-5.091277	0.349271	-1.537576
H	-4.020699	-1.052052	-1.525328
H	-6.116437	1.142743	0.741630
H	-6.506789	-0.496595	1.257738
H	-5.459318	0.512632	2.248445
H	-3.546479	-0.824871	3.332601
H	-4.037856	-2.273320	5.061869
H	-3.617651	-3.950894	4.707576
H	-5.291904	-3.444576	4.643739
H	-5.453926	-4.270185	2.184842
H	-3.779594	-4.774310	2.210132
H	-4.338599	-3.644120	0.976692
H	-0.691263	3.360461	-0.787349
H	-0.834856	1.973594	-1.855344
H	2.066267	3.269721	-1.562543
H	0.572617	0.140091	1.017986
H	4.888564	1.842299	0.649545
H	4.691373	2.886088	-0.745253
H	5.014213	-0.708205	0.251270
H	5.277006	2.143567	-2.928132
H	5.962445	-2.436473	-1.220148
H	6.241843	0.417045	-4.398351
H	6.582306	-1.885323	-3.551846

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	1.424864
O1	C10	1.335066
O2	C10	1.207505
O3	C17	1.353107
O3	C18	1.349804
C4	C5	1.499228
C4	C6	1.520769
C4	C7	1.508114
C4	C8	1.508871
C5	C6	1.510164
C5	C9	1.482639
C5	H26	1.086091
C6	H27	1.085043
C6	C10	1.475036
C7	H29	1.092132
C7	H30	1.087767
C7	H28	1.092054
C8	H33	1.089636
C8	H32	1.092228
C8	H31	1.091922
C9	C11	1.335837
C9	H34	1.086493
C11	C12	1.498473
C11	C13	1.497991
C12	H37	1.093278
C12	H35	1.090129
C12	H36	1.093319
C13	H40	1.088566
C13	H38	1.093212
C13	H39	1.093009
C14	H41	1.090504
C14	H42	1.092871
C14	C15	1.489717
C15	C16	1.431878
C15	C17	1.352829
C16	H43	1.079152
C16	C18	1.353899
C17	H44	1.078843
C18	C19	1.487013
C19	H46	1.090712
C19	H45	1.093495
C19	C20	1.510321
C20	C22	1.391707
C20	C21	1.392719
C21	H47	1.083730
C21	C23	1.387924
C22	H48	1.083895
C22	C24	1.388434
C23	H49	1.082720
C23	C25	1.388669
C24	C25	1.387985
C24	H50	1.082753
C25	H51	1.082479

Solvation input


CPCM Dielectric	-0.02690762Eh
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	-1079.75281778	Eh
Nuclear Repulsion	2029.27881974	Eh
Electronic Energy	-3109.03163751	Eh
One Electron Energy	-5497.85921893	Eh
Two Electron Energy	2388.82758142	Eh
Potential Energy	-2154.61234089	Eh
Kinetic Energy	1074.85952311	Eh
Virial Ratio	2.00455250
Dispersion correction	-0.021985008	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.87116	27.32393	-0.54723
y	-12.94287	13.66608	0.72321
z	9.61061	-9.15843	0.45218
μ [Debye]			2.57583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75281778	Eh
Final Single Point Energy	-1079.77480278
CPCM Dielectric	-0.02690762	Eh
Nuclear Repulsion	2029.27881974	Eh
Dispersion correction	-0.021985008	Eh

Report data

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