Bioresmethrin_CONF196_gas

Title:	Bioresmethrin_CONF196_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454343
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_CONF196_gas
O	-1.844132	1.769035	-0.084174
O	-2.111178	0.007779	-1.440889
O	2.587340	1.559785	0.278863
C	-4.807354	-0.257639	0.169968
C	-3.811858	-1.274607	0.613080
C	-3.406131	0.183780	0.560061
C	-5.242644	-0.238394	-1.274835
C	-5.900140	0.155918	1.127365
C	-3.921767	-1.978902	1.915930
C	-2.405201	0.611383	-0.439634
C	-2.895234	-2.321430	2.695587
C	-3.107777	-3.057686	3.983370
C	-1.467014	-2.013041	2.363642
C	-0.794651	2.283278	-0.910400
C	0.530394	1.716429	-0.542314
C	1.029140	0.393761	-0.775398
C	1.527169	2.366577	0.102606
C	2.276789	0.358042	-0.252759
C	3.308676	-0.709001	-0.181582
C	4.548730	-0.380257	-0.977260
C	4.560024	-0.543213	-2.358678
C	5.688729	0.108005	-0.351870
C	5.690178	-0.234507	-3.098313
C	6.822098	0.420435	-1.089043
C	6.826449	0.248524	-2.464356
H	-3.389723	-1.864898	-0.196993
H	-3.338165	0.698958	1.511350
H	-4.469254	-0.590346	-1.953264
H	-6.115799	-0.881208	-1.402809
H	-5.529398	0.769021	-1.583298
H	-5.563931	0.170047	2.164108
H	-6.265767	1.154657	0.883540
H	-6.747782	-0.529696	1.062993
H	-4.922530	-2.259926	2.232328
H	-2.598366	-4.024493	3.971631
H	-4.163193	-3.237643	4.184014
H	-2.694604	-2.499477	4.827314
H	-0.865718	-2.925492	2.375654
H	-1.029929	-1.345513	3.110864
H	-1.342764	-1.546865	1.388859
H	-0.803789	3.359729	-0.740254
H	-1.019315	2.104741	-1.962914
H	0.516235	-0.413866	-1.270523
H	1.615909	3.373758	0.477594
H	2.857504	-1.630717	-0.553824
H	3.578996	-0.898398	0.861485
H	3.673732	-0.914755	-2.859749
H	5.692018	0.244311	0.722868
H	5.685325	-0.372575	-4.171640
H	7.703138	0.798144	-0.586751
H	7.710602	0.487873	-3.040327

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	1.334657
O1	C14	1.431260
O2	C10	1.205528
O3	C18	1.350278
O3	C17	1.343854
C4	C6	1.520016
C4	C7	1.509074
C4	C8	1.510569
C4	C5	1.490498
C5	H26	1.087594
C5	C9	1.485103
C5	C6	1.514701
C6	H27	1.083964
C6	C10	1.477868
C7	H28	1.087322
C7	H30	1.091908
C7	H29	1.091781
C8	H31	1.089987
C8	H32	1.091152
C8	H33	1.092111
C9	H34	1.086558
C9	C11	1.333777
C11	C13	1.498367
C11	C12	1.498543
C12	H36	1.089287
C12	H37	1.092955
C12	H35	1.092865
C13	H39	1.093150
C13	H40	1.087640
C13	H38	1.092826
C14	H41	1.089853
C14	H42	1.090933
C14	C15	1.487464
C15	C17	1.353578
C15	C16	1.432664
C16	C18	1.353165
C16	H43	1.077257
C17	H44	1.078380
C18	C19	1.486081
C19	H45	1.091641
C19	H46	1.094044
C19	C20	1.509606
C20	C21	1.391042
C20	C22	1.388924
C21	C23	1.385499
C21	H47	1.083803
C22	H48	1.083352
C22	C24	1.387646
C23	C25	1.387924
C23	H49	1.082182
C24	C25	1.386022
C24	H50	1.082217
C25	H51	1.082015

Total SCF energy

	Value	Units
Total Energy	-1079.73261235	Eh
Nuclear Repulsion	2076.15315185	Eh
Electronic Energy	-3155.88576420	Eh
One Electron Energy	-5590.66274362	Eh
Two Electron Energy	2434.77697942	Eh
Potential Energy	-2154.64080673	Eh
Kinetic Energy	1074.90819438	Eh
Virial Ratio	2.00448821
Dispersion correction	-0.022995589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.70691	21.61852	-0.08839
y	-11.25023	11.38490	0.13466
z	10.62862	-10.09650	0.53212
μ [Debye]			1.41315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73261235	Eh
Final Single Point Energy	-1079.75560794
Nuclear Repulsion	2076.15315185	Eh
Dispersion correction	-0.022995589	Eh

Report data

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