Bioresmethrin_CONF515_octanol

Title:	Bioresmethrin_CONF515_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454587
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_CONF515_octanol
O	-1.842422	2.020240	0.155945
O	-1.888652	0.383364	-1.369623
O	2.115531	0.817285	0.837981
C	-4.671594	-0.230619	0.016363
C	-3.632890	-1.177805	0.508245
C	-3.349702	0.316540	0.531137
C	-4.985773	-0.211999	-1.459623
C	-5.866959	0.085113	0.883311
C	-3.743917	-1.929962	1.781791
C	-2.306947	0.870974	-0.346965
C	-2.718263	-2.518543	2.403606
C	-2.912981	-3.294918	3.669634
C	-1.306636	-2.456248	1.906036
C	-0.758676	2.662596	-0.505278
C	0.549733	2.065919	-0.116800
C	1.836351	2.496016	-0.572851
C	0.785160	1.046959	0.741381
C	2.747393	1.703238	0.040141
C	4.227131	1.608198	-0.055033
C	4.655954	0.403740	-0.859395
C	4.606975	0.440356	-2.250872
C	5.066885	-0.767694	-0.232612
C	4.965533	-0.669448	-3.001162
C	5.425164	-1.881918	-0.981551
C	5.375249	-1.836184	-2.367399
H	-3.101802	-1.696468	-0.285510
H	-3.408895	0.795037	1.502074
H	-5.815849	-0.891494	-1.664091
H	-5.289292	0.784008	-1.788726
H	-4.148722	-0.530133	-2.077498
H	-6.298753	1.046137	0.597070
H	-6.644434	-0.672698	0.766732
H	-5.615495	0.144739	1.942267
H	-4.733939	-2.019591	2.219727
H	-2.586191	-4.331360	3.549636
H	-3.954852	-3.306694	3.990018
H	-2.314181	-2.876118	4.482899
H	-1.188976	-1.852656	1.007184
H	-0.928153	-3.458316	1.685851
H	-0.646928	-2.044199	2.674489
H	-0.807976	3.705821	-0.190212
H	-0.891168	2.647768	-1.589752
H	2.048236	3.290352	-1.271795
H	0.143554	0.419089	1.340511
H	4.666095	1.566222	0.945249
H	4.592913	2.522989	-0.523781
H	4.284952	1.346888	-2.751037
H	5.111885	-0.810107	0.849427
H	4.926557	-0.623795	-4.082240
H	5.745213	-2.786462	-0.479782
H	5.656703	-2.702966	-2.951690

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	1.337727
O1	C14	1.422794
O2	C10	1.207710
O3	C18	1.349337
O3	C17	1.353502
C4	C7	1.509169
C4	C6	1.520452
C4	C8	1.510027
C4	C5	1.489300
C5	H26	1.086790
C5	C9	1.483235
C5	C6	1.521114
C6	H27	1.084058
C6	C10	1.471665
C7	H30	1.087949
C7	H29	1.091999
C7	H28	1.092038
C8	H32	1.091941
C8	H33	1.090035
C8	H31	1.091763
C9	H34	1.086262
C9	C11	1.336057
C11	C12	1.497832
C11	C13	1.498048
C12	H36	1.090082
C12	H37	1.093323
C12	H35	1.093345
C13	H39	1.093559
C13	H38	1.089083
C13	H40	1.093398
C14	H41	1.090878
C14	H42	1.092638
C14	C15	1.489588
C15	C17	1.352841
C15	C16	1.431206
C16	H43	1.079068
C16	C18	1.354346
C17	H44	1.079276
C18	C19	1.485838
C19	H45	1.093168
C19	H46	1.091038
C19	C20	1.510499
C20	C22	1.390676
C20	C21	1.392820
C21	C23	1.386782
C21	H47	1.084280
C22	H48	1.083805
C22	C24	1.389521
C23	C25	1.389531
C23	H49	1.082743
C24	C25	1.387501
C24	H50	1.082776
C25	H51	1.082554

Solvation input


CPCM Dielectric	-0.02696077Eh
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	-1079.75265501	Eh
Nuclear Repulsion	2088.39274961	Eh
Electronic Energy	-3168.14540462	Eh
One Electron Energy	-5616.10519317	Eh
Two Electron Energy	2447.95978855	Eh
Potential Energy	-2154.61442048	Eh
Kinetic Energy	1074.86176547	Eh
Virial Ratio	2.00455025
Dispersion correction	-0.023056232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.96142	19.79797	-0.16345
y	-11.50608	12.10650	0.60041
z	7.49481	-6.79243	0.70239
μ [Debye]			2.38518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75265501	Eh
Final Single Point Energy	-1079.77571124
CPCM Dielectric	-0.02696077	Eh
Nuclear Repulsion	2088.39274961	Eh
Dispersion correction	-0.023056232	Eh

Report data

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