Bioresmethrin_CONF264_gas

Title:	Bioresmethrin_CONF264_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454365
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_CONF264_gas
O	-1.187042	0.596541	-1.153197
O	-1.987684	1.758306	0.583189
O	2.385550	2.181704	0.861543
C	-2.752309	-1.086557	1.632007
C	-3.958935	-0.426052	1.037213
C	-2.687494	-0.501407	0.231011
C	-2.045655	-0.419096	2.786072
C	-2.728254	-2.593660	1.713479
C	-5.151046	-1.199035	0.606203
C	-1.937888	0.740596	-0.059925
C	-6.209589	-1.453604	1.376377
C	-7.386798	-2.224970	0.861355
C	-6.316286	-0.994602	2.798834
C	-0.352191	1.700414	-1.519105
C	0.909000	1.729690	-0.729418
C	2.129888	1.038419	-1.014325
C	1.132559	2.401470	0.424383
C	2.989201	1.350952	-0.016430
C	4.394902	0.958459	0.280022
C	5.008013	0.204928	-0.868001
C	5.573687	0.891245	-1.937716
C	4.991886	-1.184315	-0.899476
C	6.116066	0.205592	-3.012967
C	5.532649	-1.875180	-1.974504
C	6.096881	-1.181901	-3.034094
H	-4.163115	0.565981	1.430902
H	-2.663078	-1.235688	-0.567407
H	-2.469606	-0.776897	3.726658
H	-0.982550	-0.667490	2.790651
H	-2.134791	0.663762	2.769183
H	-3.260400	-2.934517	2.603873
H	-3.200343	-3.068402	0.854287
H	-1.701581	-2.958141	1.777590
H	-5.154274	-1.572551	-0.413943
H	-7.247640	-2.545053	-0.170565
H	-8.299995	-1.626190	0.906092
H	-7.569226	-3.115194	1.468504
H	-5.421557	-0.483084	3.148275
H	-6.495449	-1.842537	3.464589
H	-7.163793	-0.316519	2.927495
H	-0.898619	2.638944	-1.418436
H	-0.137183	1.546476	-2.575913
H	2.338526	0.399353	-1.857149
H	0.506465	3.040233	1.025044
H	4.426706	0.347830	1.188142
H	4.986139	1.852841	0.499185
H	5.587459	1.974681	-1.928149
H	4.551437	-1.732162	-0.074941
H	6.555474	0.754963	-3.835288
H	5.514676	-2.957102	-1.982456
H	6.521364	-1.719055	-3.871950

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	C14	1.431573
O1	C10	1.334078
O2	C10	1.204910
O3	C18	1.351066
O3	C17	1.345137
C4	C6	1.519668
C4	C5	1.498664
C4	C7	1.508884
C4	C8	1.509495
C5	C9	1.484723
C5	C6	1.507383
C5	H26	1.086651
C6	C10	1.479569
C6	H27	1.085005
C7	H30	1.086652
C7	H28	1.091997
C7	H29	1.091748
C8	H31	1.091863
C8	H33	1.091336
C8	H32	1.089247
C9	C11	1.333599
C9	H34	1.086380
C11	C12	1.498691
C11	C13	1.498483
C12	H36	1.092917
C12	H35	1.089347
C12	H37	1.092890
C13	H38	1.088255
C13	H40	1.092986
C13	H39	1.092851
C14	C15	1.488310
C14	H41	1.090668
C14	H42	1.089389
C15	C16	1.431641
C15	C17	1.353707
C16	C18	1.353473
C16	H43	1.078094
C17	H44	1.077407
C18	C19	1.489272
C19	H46	1.094309
C19	H45	1.094788
C19	C20	1.503885
C20	C21	1.391154
C20	C22	1.389693
C21	H47	1.083566
C21	C23	1.385807
C22	H48	1.083508
C22	C24	1.387589
C23	H49	1.082174
C23	C25	1.387786
C24	C25	1.386263
C24	H50	1.082100
C25	H51	1.081999

Total SCF energy

	Value	Units
Total Energy	-1079.73323871	Eh
Nuclear Repulsion	2048.82430882	Eh
Electronic Energy	-3128.55754753	Eh
One Electron Energy	-5536.01844355	Eh
Two Electron Energy	2407.46089602	Eh
Potential Energy	-2154.64197493	Eh
Kinetic Energy	1074.90873622	Eh
Virial Ratio	2.00448829
Dispersion correction	-0.022739954	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.21318	26.29820	0.08502
y	-15.41850	14.75147	-0.66703
z	11.09602	-11.31945	-0.22344
μ [Debye]			1.80105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73323871	Eh
Final Single Point Energy	-1079.75597867
Nuclear Repulsion	2048.82430882	Eh
Dispersion correction	-0.022739954	Eh

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