Bioresmethrin_CONF87_octanol

Title:	Bioresmethrin_CONF87_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454649
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_CONF87_octanol
O	-1.555627	1.890175	0.320942
O	-0.844846	0.666785	2.052565
O	2.403118	2.691102	-1.271260
C	-1.727156	-1.623491	0.044703
C	-2.636658	-1.545337	1.225349
C	-2.337727	-0.285453	0.445390
C	-0.254104	-1.879680	0.253646
C	-2.249004	-2.211776	-1.243783
C	-4.005788	-2.125348	1.205308
C	-1.504592	0.773765	1.044535
C	-5.073189	-1.592071	1.804636
C	-6.416836	-2.251845	1.740379
C	-5.031732	-0.307913	2.574218
C	-0.678331	2.974628	0.673469
C	0.689966	2.738543	0.139074
C	1.760388	1.986975	0.726215
C	1.148623	3.140031	-1.070272
C	2.770853	1.987725	-0.174076
C	4.088094	1.300780	-0.209576
C	4.010990	0.035357	-1.032547
C	4.375267	0.028421	-2.374820
C	3.515949	-1.136397	-0.464989
C	4.249688	-1.127678	-3.135334
C	3.390750	-2.292504	-1.221286
C	3.757017	-2.290900	-2.561371
H	-2.129075	-1.592659	2.186334
H	-3.116746	0.074668	-0.217826
H	0.341213	-1.385016	-0.516909
H	0.109007	-1.545829	1.224002
H	-0.052208	-2.950899	0.183493
H	-2.156235	-3.300243	-1.235585
H	-3.296672	-1.969869	-1.423470
H	-1.674132	-1.841245	-2.094765
H	-4.127903	-3.067567	0.677746
H	-6.787353	-2.490093	2.740983
H	-6.397210	-3.174930	1.160786
H	-7.157772	-1.586361	1.288882
H	-5.417686	-0.454644	3.586462
H	-5.674774	0.444284	2.108800
H	-4.031598	0.113406	2.659532
H	-0.671354	3.129111	1.753282
H	-1.126968	3.853417	0.211756
H	1.771375	1.505717	1.690779
H	0.708868	3.732520	-1.858147
H	4.374585	1.063555	0.816076
H	4.855594	1.967685	-0.609618
H	4.762792	0.931758	-2.831335
H	3.222226	-1.143638	0.578726
H	4.537588	-1.118350	-4.179031
H	3.005937	-3.195221	-0.763422
H	3.660609	-3.192009	-3.153488

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	C10	1.331376
O1	C14	1.438736
O2	C10	1.209477
O3	C17	1.347476
O3	C18	1.354172
C4	C8	1.509503
C4	C5	1.492390
C4	C6	1.524366
C4	C7	1.509693
C5	C6	1.511623
C5	H26	1.087829
C5	C9	1.487055
C6	C10	1.474799
C6	H27	1.084626
C7	H28	1.092177
C7	H29	1.088530
C7	H30	1.092334
C8	H31	1.092444
C8	H32	1.090144
C8	H33	1.091761
C9	C11	1.335262
C9	H34	1.086743
C11	C12	1.498272
C11	C13	1.497677
C12	H37	1.093483
C12	H36	1.090137
C12	H35	1.093276
C13	H40	1.088603
C13	H39	1.093580
C13	H38	1.093219
C14	H41	1.090830
C14	H42	1.089369
C14	C15	1.487801
C15	C16	1.433664
C15	C17	1.354281
C16	H43	1.078014
C16	C18	1.353353
C17	H44	1.079433
C18	C19	1.486027
C19	H45	1.091015
C19	C20	1.511463
C19	H46	1.092635
C20	C21	1.390842
C20	C22	1.392909
C21	H47	1.083789
C21	C23	1.389502
C22	H48	1.084282
C22	C24	1.387171
C23	C25	1.387531
C23	H49	1.082717
C24	C25	1.389238
C24	H50	1.082875
C25	H51	1.082541

Solvation input


CPCM Dielectric	-0.02372443Eh
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	-1079.75251857	Eh
Nuclear Repulsion	2147.19592011	Eh
Electronic Energy	-3226.94843868	Eh
One Electron Energy	-5733.85380079	Eh
Two Electron Energy	2506.90536211	Eh
Potential Energy	-2154.61054322	Eh
Kinetic Energy	1074.85802465	Eh
Virial Ratio	2.00455362
Dispersion correction	-0.025220888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.04448	20.58658	-0.45789
y	-15.91627	15.99752	0.08125
z	3.58801	-4.17908	-0.59107
μ [Debye]			1.91166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75251857	Eh
Final Single Point Energy	-1079.77773946
CPCM Dielectric	-0.02372443	Eh
Nuclear Repulsion	2147.19592011	Eh
Dispersion correction	-0.025220888	Eh

Report data

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