Bioresmethrin_CONF576_octanol

Title:	Bioresmethrin_CONF576_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454604
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_CONF576_octanol
O	-1.340992	1.440727	1.134901
O	-0.790087	-0.711705	1.388210
O	1.839135	1.480339	-1.619602
C	-3.358271	-1.074706	-0.437080
C	-3.646703	-1.448321	0.975438
C	-2.998584	-0.107902	0.685148
C	-2.277184	-1.810675	-1.188926
C	-4.492662	-0.625216	-1.326604
C	-5.025071	-1.504738	1.528759
C	-1.605856	0.131506	1.100175
C	-5.343147	-1.260960	2.803180
C	-6.755036	-1.368635	3.291549
C	-4.339108	-0.869127	3.842625
C	-0.032860	1.856207	1.516434
C	0.928923	1.774007	0.383431
C	2.321250	2.103040	0.446251
C	0.695582	1.406020	-0.896435
C	2.820596	1.907758	-0.796889
C	4.187061	2.030267	-1.364041
C	4.769711	0.685223	-1.728508
C	4.951147	0.318001	-3.056830
C	5.115591	-0.220456	-0.727719
C	5.472987	-0.928561	-3.381827
C	5.636453	-1.464361	-1.048278
C	5.817600	-1.822580	-2.379144
H	-2.954791	-2.175660	1.394459
H	-3.643041	0.761441	0.751941
H	-1.495849	-2.209437	-0.544071
H	-2.715664	-2.654657	-1.727027
H	-1.804465	-1.162586	-1.930860
H	-4.993178	-1.485676	-1.776705
H	-5.244769	-0.045140	-0.791533
H	-4.115841	-0.002867	-2.140566
H	-5.819040	-1.791246	0.844446
H	-7.447799	-1.642385	2.495576
H	-7.093820	-0.423421	3.724381
H	-6.840624	-2.117134	4.084077
H	-4.599657	0.094243	4.289358
H	-3.323195	-0.794534	3.458300
H	-4.331510	-1.593405	4.661929
H	0.326906	1.283326	2.375014
H	-0.146503	2.890417	1.846233
H	2.874415	2.438960	1.309760
H	-0.185679	1.084499	-1.429676
H	4.814648	2.523262	-0.619158
H	4.174230	2.679871	-2.243437
H	4.685640	1.011753	-3.845982
H	4.974192	0.050235	0.312718
H	5.610087	-1.199550	-4.421119
H	5.903064	-2.155459	-0.258656
H	6.224907	-2.793628	-2.630326

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	1.424570
O1	C10	1.336196
O2	C10	1.208076
O3	C18	1.350115
O3	C17	1.355067
C4	C6	1.524297
C4	C8	1.510012
C4	C5	1.489291
C4	C7	1.508533
C5	H26	1.087816
C5	C9	1.486353
C5	C6	1.516921
C6	H27	1.084225
C6	C10	1.472839
C7	H29	1.092759
C7	H28	1.088730
C7	H30	1.092680
C8	H32	1.090162
C8	H33	1.091717
C8	H31	1.092474
C9	C11	1.335945
C9	H34	1.086627
C11	C13	1.497355
C11	C12	1.497841
C12	H35	1.090153
C12	H37	1.093470
C12	H36	1.093411
C13	H39	1.088737
C13	H38	1.093407
C13	H40	1.093570
C14	C15	1.488449
C14	H41	1.093062
C14	H42	1.091454
C15	C16	1.432056
C15	C17	1.352006
C16	H43	1.079111
C16	C18	1.353838
C17	H44	1.079047
C18	C19	1.484553
C19	H46	1.093383
C19	H45	1.091678
C19	C20	1.510450
C20	C22	1.393365
C20	C21	1.390040
C21	H47	1.083765
C21	C23	1.389913
C22	C24	1.386129
C22	H48	1.084332
C23	H49	1.082755
C23	C25	1.386867
C24	H50	1.082682
C24	C25	1.390086
C25	H51	1.082555

Solvation input


CPCM Dielectric	-0.02708371Eh
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	-1079.75285485	Eh
Nuclear Repulsion	2065.87503364	Eh
Electronic Energy	-3145.62788849	Eh
One Electron Energy	-5571.11964468	Eh
Two Electron Energy	2425.49175619	Eh
Potential Energy	-2154.60046937	Eh
Kinetic Energy	1074.84761452	Eh
Virial Ratio	2.00456366
Dispersion correction	-0.022932640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.64260	25.10668	-0.53592
y	-8.68954	9.56147	0.87193
z	6.71676	-6.48259	0.23417
μ [Debye]			2.66865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75285485	Eh
Final Single Point Energy	-1079.77578749
CPCM Dielectric	-0.02708371	Eh
Nuclear Repulsion	2065.87503364	Eh
Dispersion correction	-0.022932640	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License