Bioresmethrin_CONF237_gas

Title:	Bioresmethrin_CONF237_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454357
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_CONF237_gas
O	-1.480438	1.651917	0.968918
O	-2.182613	1.988491	-1.128447
O	2.113565	2.510090	-1.326111
C	-1.727208	-1.324826	0.053418
C	-2.709885	-0.946606	1.126175
C	-2.612330	-0.106209	-0.125707
C	-0.252871	-1.170894	0.341273
C	-2.022937	-2.502478	-0.844227
C	-3.941858	-1.718788	1.380751
C	-2.081905	1.275966	-0.164799
C	-4.359688	-2.193926	2.556201
C	-5.651302	-2.948438	2.665510
C	-3.619021	-2.035915	3.849694
C	-0.739418	2.876665	0.931330
C	0.569350	2.674798	0.255270
C	1.748136	2.081771	0.809651
C	0.860630	2.907132	-1.045988
C	2.649309	2.001866	-0.196655
C	4.003954	1.399282	-0.297260
C	3.967305	0.096539	-1.062304
C	4.350289	0.036978	-2.395667
C	3.497084	-1.059846	-0.448274
C	4.269508	-1.154832	-3.102485
C	3.416560	-2.251868	-1.149349
C	3.803311	-2.302579	-2.481396
H	-2.253518	-0.500118	2.001543
H	-3.405969	-0.236783	-0.853919
H	-0.037941	-0.389111	1.065163
H	0.139215	-2.108177	0.741891
H	0.308068	-0.942733	-0.567161
H	-1.741101	-3.435978	-0.353609
H	-3.075258	-2.579335	-1.113698
H	-1.452178	-2.426358	-1.771127
H	-4.572155	-1.906102	0.516094
H	-5.486378	-3.960300	3.044611
H	-6.162697	-3.029590	1.707113
H	-6.332804	-2.461079	3.367483
H	-4.223550	-1.491031	4.578502
H	-2.671465	-1.512916	3.748165
H	-3.407667	-3.012367	4.291232
H	-0.602153	3.150482	1.976770
H	-1.320442	3.662717	0.447972
H	1.895954	1.749718	1.825276
H	0.283304	3.318975	-1.857037
H	4.377641	1.231644	0.714636
H	4.698150	2.096269	-0.774041
H	4.711855	0.930765	-2.889546
H	3.182012	-1.024712	0.588304
H	4.569917	-1.184770	-4.141644
H	3.050695	-3.142710	-0.655535
H	3.741386	-3.232402	-3.031230

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	1.431968
O1	C10	1.337317
O2	C10	1.202685
O3	C17	1.343859
O3	C18	1.349438
C4	C6	1.516758
C4	C5	1.503167
C4	C8	1.509996
C4	C7	1.510041
C5	C9	1.476087
C5	H26	1.083463
C5	C6	1.510958
C6	C10	1.480975
C6	H27	1.084991
C7	H30	1.091770
C7	H29	1.092120
C7	H28	1.086921
C8	H33	1.091194
C8	H31	1.091586
C8	H32	1.088991
C9	C11	1.334923
C9	H34	1.086275
C11	C13	1.498893
C11	C12	1.499835
C12	H35	1.093061
C12	H37	1.093037
C12	H36	1.089328
C13	H40	1.092284
C13	H39	1.087060
C13	H38	1.092481
C14	H41	1.089386
C14	H42	1.090459
C14	C15	1.486836
C15	C16	1.431278
C15	C17	1.353549
C16	H43	1.078705
C16	C18	1.353200
C17	H44	1.077367
C18	C19	1.486032
C19	H45	1.091640
C19	C20	1.511216
C19	H46	1.093169
C20	C21	1.388554
C20	C22	1.391175
C21	H47	1.083283
C21	C23	1.387994
C22	H48	1.083974
C22	C24	1.385246
C23	C25	1.385790
C23	H49	1.082124
C24	C25	1.387983
C24	H50	1.082270
C25	H51	1.082000

Total SCF energy

	Value	Units
Total Energy	-1079.72942994	Eh
Nuclear Repulsion	2152.84060802	Eh
Electronic Energy	-3232.57003796	Eh
One Electron Energy	-5743.88872025	Eh
Two Electron Energy	2511.31868229	Eh
Potential Energy	-2154.65036000	Eh
Kinetic Energy	1074.92093006	Eh
Virial Ratio	2.00447335
Dispersion correction	-0.025380289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.85840	15.27706	0.41866
y	-20.90900	20.33407	-0.57493
z	12.03539	-11.22236	0.81303
μ [Debye]			2.74567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72942994	Eh
Final Single Point Energy	-1079.75481023
Nuclear Repulsion	2152.84060802	Eh
Dispersion correction	-0.025380289	Eh

Report data

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