Bioresmethrin_CONF193_octanol

Title:	Bioresmethrin_CONF193_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454487
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_CONF193_octanol
O	-1.235291	0.920711	-1.188694
O	-1.903357	1.649497	0.815299
O	2.362203	2.805534	0.680226
C	-2.296112	-1.441375	1.296808
C	-3.618639	-0.772973	1.064369
C	-2.491869	-0.551371	0.079789
C	-1.447875	-0.985746	2.458297
C	-2.164204	-2.918369	1.014945
C	-4.818092	-1.524616	0.631253
C	-1.864090	0.780196	-0.023347
C	-5.952138	-1.662990	1.325185
C	-7.099843	-2.456060	0.775621
C	-6.190049	-1.074810	2.682154
C	-0.546511	2.154822	-1.440580
C	0.756670	2.215169	-0.729123
C	1.918933	1.414639	-0.982794
C	1.089871	3.033365	0.294280
C	2.861564	1.815410	-0.097344
C	4.266179	1.399608	0.168231
C	4.700549	0.296003	-0.756485
C	5.424698	0.578837	-1.910148
C	4.361293	-1.027113	-0.485107
C	5.809745	-0.438735	-2.773283
C	4.741530	-2.046003	-1.346782
C	5.468550	-1.754510	-2.493778
H	-3.804151	0.071890	1.719943
H	-2.565179	-1.085158	-0.861935
H	-1.670790	-1.598560	3.334332
H	-0.384258	-1.103544	2.239477
H	-1.620075	0.051297	2.737911
H	-2.725140	-3.234292	0.136045
H	-1.118700	-3.187204	0.851991
H	-2.525989	-3.501986	1.864121
H	-4.756377	-2.010217	-0.338600
H	-6.885808	-2.862086	-0.213228
H	-8.001773	-1.842719	0.698412
H	-7.351998	-3.291394	1.434585
H	-5.352123	-0.492686	3.061078
H	-6.394466	-1.865703	3.408899
H	-7.071628	-0.428366	2.677159
H	-1.176323	3.008426	-1.184594
H	-0.398354	2.163244	-2.519972
H	2.024922	0.647438	-1.733723
H	0.548700	3.801188	0.825216
H	4.359298	1.074365	1.209329
H	4.930592	2.261843	0.057224
H	5.694026	1.604438	-2.134625
H	3.795651	-1.262205	0.409193
H	6.378301	-0.202203	-3.663783
H	4.472874	-3.070189	-1.120886
H	5.769546	-2.549503	-3.164047

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	1.331603
O1	C14	1.435582
O2	C10	1.208534
O3	C17	1.348959
O3	C18	1.354371
C4	C5	1.499956
C4	C6	1.520383
C4	C7	1.508695
C4	C8	1.509423
C5	H26	1.085350
C5	C6	1.512652
C5	C9	1.480285
C6	H27	1.084964
C6	C10	1.475742
C7	H30	1.087794
C7	H28	1.092094
C7	H29	1.092264
C8	H33	1.092061
C8	H31	1.089459
C8	H32	1.091744
C9	H34	1.086385
C9	C11	1.336693
C11	C12	1.499402
C11	C13	1.497973
C12	H36	1.093447
C12	H35	1.090179
C12	H37	1.093434
C13	H38	1.088380
C13	H40	1.093205
C13	H39	1.093369
C14	H41	1.091252
C14	H42	1.089545
C14	C15	1.485966
C15	C16	1.433894
C15	C17	1.351969
C16	H43	1.078761
C16	C18	1.353954
C17	H44	1.079033
C18	C19	1.488746
C19	H46	1.094174
C19	H45	1.094687
C19	C20	1.503902
C20	C22	1.392615
C20	C21	1.391160
C21	C23	1.388782
C21	H47	1.083875
C22	H48	1.083970
C22	C24	1.387516
C23	H49	1.082679
C23	C25	1.387732
C24	H50	1.082664
C24	C25	1.388930
C25	H51	1.082531

Solvation input


CPCM Dielectric	-0.02481762Eh
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	-1079.75510422	Eh
Nuclear Repulsion	2064.56732112	Eh
Electronic Energy	-3144.32242534	Eh
One Electron Energy	-5568.38739118	Eh
Two Electron Energy	2424.06496584	Eh
Potential Energy	-2154.61361522	Eh
Kinetic Energy	1074.85851100	Eh
Virial Ratio	2.00455557
Dispersion correction	-0.022263780	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.99083	24.09667	0.10583
y	-18.18256	17.32264	-0.85992
z	9.15214	-9.67799	-0.52585
μ [Debye]			2.57612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75510422	Eh
Final Single Point Energy	-1079.777368
CPCM Dielectric	-0.02481762	Eh
Nuclear Repulsion	2064.56732112	Eh
Dispersion correction	-0.022263780	Eh

Report data

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