Bioresmethrin_CONF441_octanol

Title:	Bioresmethrin_CONF441_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454559
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_CONF441_octanol
O	-1.616214	2.104106	0.748631
O	-0.710878	0.267388	1.641750
O	1.776204	1.853918	-1.718040
C	-2.860079	-1.059011	-0.266983
C	-3.246468	-1.201151	1.175975
C	-2.880371	0.164563	0.633622
C	-1.543712	-1.643700	-0.718449
C	-3.927696	-1.114862	-1.331677
C	-4.631807	-1.449873	1.622380
C	-1.627401	0.807752	1.071214
C	-4.994956	-2.370124	2.520810
C	-6.422889	-2.510081	2.952961
C	-4.020222	-3.303956	3.185499
C	-0.427019	2.836956	1.042829
C	0.673160	2.493630	0.097080
C	2.078516	2.563627	0.353265
C	0.553608	2.056452	-1.178306
C	2.699198	2.165607	-0.783460
C	4.127814	1.984753	-1.142477
C	4.481777	0.551890	-1.468256
C	5.162536	0.238877	-2.639607
C	4.150992	-0.478348	-0.590149
C	5.514829	-1.074158	-2.927362
C	4.498817	-1.789989	-0.875579
C	5.184080	-2.092627	-2.045984
H	-2.475299	-1.648164	1.794779
H	-3.698571	0.852634	0.449306
H	-0.806507	-1.706863	0.078793
H	-1.700112	-2.656048	-1.096367
H	-1.110243	-1.055038	-1.530354
H	-4.850354	-0.616289	-1.036940
H	-3.578015	-0.638355	-2.249756
H	-4.173708	-2.151504	-1.571534
H	-5.402958	-0.812537	1.199411
H	-7.074446	-1.780176	2.472021
H	-6.518028	-2.383658	4.035217
H	-6.807402	-3.508256	2.726289
H	-3.255314	-3.673309	2.502029
H	-4.532488	-4.173568	3.599074
H	-3.503377	-2.818642	4.018059
H	-0.113418	2.675981	2.076451
H	-0.714399	3.885052	0.951434
H	2.559055	2.860933	1.272619
H	-0.295225	1.846037	-1.810123
H	4.726912	2.333720	-0.298005
H	4.389225	2.625315	-1.989598
H	5.421060	1.028637	-3.335467
H	3.616111	-0.254005	0.326014
H	6.045504	-1.299493	-3.843899
H	4.235755	-2.578671	-0.181968
H	5.456417	-3.116571	-2.268214

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	1.335934
O1	C14	1.427518
O2	C10	1.207278
O3	C17	1.351693
O3	C18	1.350003
C4	C7	1.509472
C4	C6	1.519419
C4	C8	1.508807
C4	C5	1.500543
C5	C6	1.514381
C5	C9	1.476585
C5	H26	1.085099
C6	C10	1.474826
C6	H27	1.084834
C7	H28	1.087684
C7	H30	1.092524
C7	H29	1.091848
C8	H32	1.091881
C8	H31	1.089377
C8	H33	1.092099
C9	H34	1.086174
C9	C11	1.336382
C11	C12	1.498444
C11	C13	1.504646
C12	H37	1.093428
C12	H36	1.093761
C12	H35	1.090225
C13	H39	1.090727
C13	H40	1.093533
C13	H38	1.090246
C14	C15	1.490875
C14	H41	1.092077
C14	H42	1.090617
C15	C16	1.430229
C15	C17	1.353524
C16	H43	1.079129
C16	C18	1.354921
C17	H44	1.078881
C18	C19	1.484097
C19	H46	1.093741
C19	H45	1.092625
C19	C20	1.511462
C20	C22	1.393514
C20	C21	1.390494
C21	H47	1.083871
C21	C23	1.389595
C22	C24	1.386670
C22	H48	1.084335
C23	H49	1.082789
C23	C25	1.386903
C24	H50	1.082736
C24	C25	1.389613
C25	H51	1.082596

Solvation input


CPCM Dielectric	-0.02680307Eh
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	-1079.75286750	Eh
Nuclear Repulsion	2081.91761385	Eh
Electronic Energy	-3161.67048135	Eh
One Electron Energy	-5603.34262005	Eh
Two Electron Energy	2441.67213870	Eh
Potential Energy	-2154.61092611	Eh
Kinetic Energy	1074.85805861	Eh
Virial Ratio	2.00455391
Dispersion correction	-0.022658923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.48470	21.99473	-0.48997
y	-17.39290	17.80268	0.40978
z	5.81435	-5.95943	-0.14508
μ [Debye]			1.66490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7528675	Eh
Final Single Point Energy	-1079.77552642
CPCM Dielectric	-0.02680307	Eh
Nuclear Repulsion	2081.91761385	Eh
Dispersion correction	-0.022658923	Eh

Report data

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