Bioresmethrin_CONF31_octanol

Title:	Bioresmethrin_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454534
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_CONF31_octanol
O	-1.793053	2.157184	-0.282476
O	-1.318887	1.476073	1.794117
O	2.514354	2.706825	0.342005
C	-1.252409	-1.256163	0.185773
C	-2.407919	-1.226416	1.146932
C	-2.205357	-0.070419	0.196212
C	0.144887	-1.117086	0.741877
C	-1.310616	-2.142267	-1.034486
C	-3.592285	-2.094261	0.995388
C	-1.735759	1.240030	0.685294
C	-4.158229	-2.794103	1.983223
C	-5.366545	-3.644889	1.736495
C	-3.637410	-2.781306	3.397052
C	-1.058425	3.376525	-0.084732
C	0.397566	3.095921	-0.189529
C	1.083867	2.591704	-1.340911
C	1.320949	3.138821	0.798277
C	2.363422	2.368120	-0.960128
C	3.524394	1.745604	-1.653754
C	3.434599	0.237945	-1.598308
C	3.946217	-0.470795	-0.514993
C	2.779919	-0.461170	-2.608779
C	3.807544	-1.850984	-0.444859
C	2.639354	-1.840341	-2.541056
C	3.152504	-2.539792	-1.456671
H	-2.118814	-1.015983	2.171884
H	-2.869120	-0.020145	-0.660693
H	0.569632	-2.108628	0.911734
H	0.800261	-0.596003	0.039233
H	0.179495	-0.586736	1.691470
H	-1.033609	-3.167368	-0.778826
H	-2.297352	-2.170192	-1.495238
H	-0.605649	-1.790820	-1.791161
H	-4.029994	-2.156497	0.003347
H	-5.175324	-4.687421	2.005682
H	-5.684208	-3.620171	0.693782
H	-6.209427	-3.319369	2.352748
H	-3.664245	-1.781422	3.835693
H	-2.604100	-3.128293	3.458024
H	-4.231169	-3.428659	4.042493
H	-1.314130	3.845064	0.866758
H	-1.399028	4.032535	-0.884864
H	0.667730	2.405576	-2.319158
H	1.274563	3.445446	1.831676
H	4.456615	2.089371	-1.200660
H	3.534357	2.077001	-2.693233
H	4.458352	0.058367	0.280287
H	2.377628	0.078242	-3.458694
H	4.213154	-2.389509	0.402377
H	2.131247	-2.368896	-3.337875
H	3.045716	-3.615687	-1.402824

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	1.334553
O1	C14	1.437210
O2	C10	1.207885
O3	C17	1.348711
O3	C18	1.353902
C4	C6	1.521252
C4	C5	1.503301
C4	C8	1.509172
C4	C7	1.510308
C5	C9	1.476091
C5	H26	1.085537
C5	C6	1.510374
C6	C10	1.475466
C6	H27	1.085078
C7	H28	1.091978
C7	H30	1.088208
C7	H29	1.093047
C8	H33	1.092269
C8	H32	1.089367
C8	H31	1.092212
C9	C11	1.336372
C9	H34	1.086098
C11	C13	1.506761
C11	C12	1.498245
C12	H36	1.090308
C12	H37	1.093701
C12	H35	1.093572
C13	H40	1.090050
C13	H39	1.091718
C13	H38	1.092197
C14	H42	1.089298
C14	H41	1.090984
C14	C15	1.486483
C15	C17	1.352863
C15	C16	1.432105
C16	H43	1.079250
C16	C18	1.353605
C17	H44	1.078927
C18	C19	1.488791
C19	H45	1.092019
C19	C20	1.511348
C19	H46	1.091073
C20	C21	1.391990
C20	C22	1.392271
C21	H47	1.083866
C21	C23	1.388910
C22	C24	1.387969
C22	H48	1.084047
C23	H49	1.082745
C23	C25	1.388271
C24	H50	1.082804
C24	C25	1.388685
C25	H51	1.082522

Solvation input


CPCM Dielectric	-0.02555946Eh
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	-1079.75137528	Eh
Nuclear Repulsion	2186.51612825	Eh
Electronic Energy	-3266.26750353	Eh
One Electron Energy	-5812.58956649	Eh
Two Electron Energy	2546.32206296	Eh
Potential Energy	-2154.60323928	Eh
Kinetic Energy	1074.85186401	Eh
Virial Ratio	2.00455831
Dispersion correction	-0.026775053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.37784	14.37258	-0.00525
y	-22.29764	21.93315	-0.36449
z	4.05733	-5.12187	-1.06454
μ [Debye]			2.86009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75137528	Eh
Final Single Point Energy	-1079.77815033
CPCM Dielectric	-0.02555946	Eh
Nuclear Repulsion	2186.51612825	Eh
Dispersion correction	-0.026775053	Eh

Report data

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