Bioresmethrin_CONF514_octanol

Title:	Bioresmethrin_CONF514_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454586
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_CONF514_octanol
O	-1.927856	2.172277	0.295963
O	-1.776045	0.629986	-1.316070
O	2.100690	1.139178	0.877095
C	-4.438924	-0.454666	-0.059472
C	-3.291521	-1.228431	0.489662
C	-3.257508	0.295569	0.536148
C	-4.678186	-0.463735	-1.549554
C	-5.717229	-0.356020	0.738253
C	-3.363330	-2.007166	1.749537
C	-2.261971	1.011024	-0.277600
C	-2.304440	-2.462860	2.425497
C	-2.469813	-3.273826	3.673957
C	-0.887116	-2.212367	2.010799
C	-0.878563	2.929242	-0.302007
C	0.458139	2.333470	-0.018099
C	1.679004	2.622809	-0.706578
C	0.779658	1.429004	0.935403
C	2.641168	1.869631	-0.121502
C	4.082723	1.669418	-0.415831
C	4.358940	0.315080	-1.029151
C	5.146749	-0.624135	-0.373602
C	3.817374	-0.013619	-2.270452
C	5.394118	-1.866333	-0.947053
C	4.061100	-1.251475	-2.844657
C	4.852759	-2.183520	-2.183808
H	-2.632444	-1.641595	-0.269200
H	-3.447558	0.741330	1.505876
H	-3.776878	-0.650590	-2.128838
H	-5.392536	-1.251763	-1.796915
H	-5.106885	0.482656	-1.885903
H	-5.543381	-0.282162	1.811744
H	-6.283682	0.527968	0.438912
H	-6.351389	-1.227454	0.561460
H	-4.353170	-2.234693	2.134329
H	-1.991793	-2.783879	4.526595
H	-1.992517	-4.252586	3.574263
H	-3.518363	-3.436411	3.924016
H	-0.320862	-1.763030	2.831014
H	-0.795969	-1.557507	1.145103
H	-0.381397	-3.152100	1.771387
H	-0.963441	3.923654	0.138594
H	-1.033580	3.038913	-1.377788
H	1.815829	3.297106	-1.537848
H	0.210890	0.921659	1.699126
H	4.676369	1.790808	0.493967
H	4.396160	2.459515	-1.101303
H	5.573924	-0.384554	0.593270
H	3.196303	0.705724	-2.792394
H	6.011728	-2.585915	-0.424478
H	3.633743	-1.489450	-3.810669
H	5.045116	-3.149965	-2.632072

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	1.337578
O1	C14	1.425335
O2	C10	1.208195
O3	C18	1.350139
O3	C17	1.353708
C4	C7	1.509196
C4	C6	1.520973
C4	C8	1.510020
C4	C5	1.488890
C5	C9	1.482859
C5	H26	1.086719
C5	C6	1.525088
C6	H27	1.084064
C6	C10	1.471447
C7	H30	1.092048
C7	H28	1.087585
C7	H29	1.092003
C8	H31	1.089982
C8	H32	1.091746
C8	H33	1.092159
C9	H34	1.086102
C9	C11	1.336348
C11	C13	1.497841
C11	C12	1.497887
C12	H37	1.090147
C12	H35	1.093409
C12	H36	1.093491
C13	H38	1.093298
C13	H39	1.089302
C13	H40	1.093695
C14	C15	1.490745
C14	H41	1.090958
C14	H42	1.092411
C15	C17	1.352996
C15	C16	1.431164
C16	C18	1.354751
C16	H43	1.079077
C17	H44	1.078967
C18	C19	1.484855
C19	C20	1.512180
C19	H46	1.091956
C19	H45	1.093107
C20	C22	1.393616
C20	C21	1.390148
C21	H47	1.083845
C21	C23	1.390357
C22	C24	1.386146
C22	H48	1.084254
C23	H49	1.082740
C23	C25	1.386809
C24	C25	1.390019
C24	H50	1.082795
C25	H51	1.082570

Solvation input


CPCM Dielectric	-0.02660127Eh
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	-1079.75232673	Eh
Nuclear Repulsion	2110.29268435	Eh
Electronic Energy	-3190.04501108	Eh
One Electron Energy	-5660.07818964	Eh
Two Electron Energy	2470.03317856	Eh
Potential Energy	-2154.60077145	Eh
Kinetic Energy	1074.84844472	Eh
Virial Ratio	2.00456239
Dispersion correction	-0.023281589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.12499	17.94110	-0.18388
y	-13.16872	13.62487	0.45615
z	7.02871	-6.35745	0.67125
μ [Debye]			2.11515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75232673	Eh
Final Single Point Energy	-1079.77560832
CPCM Dielectric	-0.02660127	Eh
Nuclear Repulsion	2110.29268435	Eh
Dispersion correction	-0.023281589	Eh

Report data

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