Bioresmethrin_CONF729_water

Title:	Bioresmethrin_CONF729_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454777
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_CONF729_water
O	-1.035560	1.074235	-0.175920
O	-3.138570	1.813981	-0.035259
O	2.905632	2.173016	-1.700604
C	-3.295652	-0.708440	1.893977
C	-4.022270	-0.977506	0.609133
C	-2.608385	-0.448068	0.563199
C	-3.757579	0.442077	2.752478
C	-2.762510	-1.871664	2.693500
C	-4.281487	-2.354391	0.129165
C	-2.329092	0.921660	0.094660
C	-5.481610	-2.928163	0.002772
C	-5.613598	-4.334192	-0.499741
C	-6.776717	-2.257587	0.343418
C	-0.589211	2.360450	-0.640727
C	0.883172	2.277263	-0.791879
C	1.858524	2.162587	0.251871
C	1.580282	2.274269	-1.950319
C	3.066864	2.102671	-0.352882
C	4.449823	1.936967	0.160587
C	5.042494	0.607163	-0.241028
C	4.554874	-0.572837	0.316715
C	6.059519	0.532856	-1.185753
C	5.076184	-1.801192	-0.060181
C	6.584537	-0.696947	-1.565739
C	6.093789	-1.866856	-1.004951
H	-4.785635	-0.242833	0.373078
H	-1.837963	-1.168669	0.310450
H	-2.924979	0.874886	3.310713
H	-4.232547	1.237458	2.182500
H	-4.488033	0.083605	3.480160
H	-1.953323	-1.546559	3.349993
H	-3.549301	-2.293058	3.322539
H	-2.375677	-2.672995	2.065020
H	-3.407020	-2.943481	-0.132311
H	-4.648814	-4.774013	-0.751219
H	-6.245921	-4.375922	-1.390406
H	-6.091815	-4.973532	0.246719
H	-7.327658	-2.848368	1.079286
H	-7.420737	-2.188219	-0.536743
H	-6.655950	-1.255491	0.749776
H	-0.865910	3.128741	0.083679
H	-1.065064	2.600811	-1.593450
H	1.676094	2.128726	1.314596
H	1.280624	2.344002	-2.984482
H	4.411578	2.020169	1.247988
H	5.086947	2.750089	-0.196609
H	3.759486	-0.528719	1.052069
H	6.447616	1.443308	-1.626660
H	4.689573	-2.709348	0.383958
H	7.377600	-0.738581	-2.301250
H	6.501560	-2.825255	-1.298720

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	1.438618
O1	C10	1.330307
O2	C10	1.211763
O3	C18	1.359154
O3	C17	1.352465
C4	C8	1.508830
C4	C7	1.508009
C4	C5	1.500398
C4	C6	1.520230
C5	H26	1.085446
C5	C6	1.510459
C5	C9	1.481005
C6	H27	1.084757
C6	C10	1.474343
C7	H28	1.091867
C7	H29	1.087704
C7	H30	1.091598
C8	H31	1.091540
C8	H32	1.091926
C8	H33	1.089384
C9	C11	1.336220
C9	H34	1.086319
C11	C12	1.498952
C11	C13	1.497670
C12	H36	1.093096
C12	H35	1.089721
C12	H37	1.093000
C13	H38	1.092730
C13	H39	1.092821
C13	H40	1.088075
C14	H42	1.091737
C14	C15	1.482457
C14	H41	1.091603
C15	C17	1.352019
C15	C16	1.433135
C16	C18	1.352554
C16	H43	1.078801
C17	H44	1.078958
C18	C19	1.484481
C19	H46	1.093016
C19	H45	1.091250
C19	C20	1.510276
C20	C21	1.393288
C20	C22	1.390096
C21	C23	1.386604
C21	H47	1.084128
C22	H48	1.083486
C22	C24	1.390125
C23	H49	1.082347
C23	C25	1.390116
C24	H50	1.082432
C24	C25	1.387085
C25	H51	1.082177

Solvation input


CPCM Dielectric	-0.03196960Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.74204173	Eh
Nuclear Repulsion	2016.43863586	Eh
Electronic Energy	-3096.18067760	Eh
One Electron Energy	-5471.94253397	Eh
Two Electron Energy	2375.76185638	Eh
Potential Energy	-2154.59895441	Eh
Kinetic Energy	1074.85691268	Eh
Virial Ratio	2.00454491
Dispersion correction	-0.021252322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.57938	27.10213	0.52275
y	-18.11433	17.40270	-0.71163
z	11.02381	-10.39743	0.62638
μ [Debye]			2.75177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74204173	Eh
Final Single Point Energy	-1079.76329405
CPCM Dielectric	-0.0319696	Eh
Nuclear Repulsion	2016.43863586	Eh
Dispersion correction	-0.021252322	Eh

Report data

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