Bioresmethrin_CONF218_gas

Title:	Bioresmethrin_CONF218_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454350
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_CONF218_gas
O	-1.213156	1.368707	1.214249
O	-2.442877	1.850404	-0.591870
O	1.645613	1.584132	-2.117693
C	-4.548782	0.076653	0.951431
C	-3.963355	-0.652953	-0.209182
C	-3.038215	-0.001150	0.796737
C	-5.278807	1.374773	0.706785
C	-5.119124	-0.719699	2.100981
C	-4.024674	-2.131409	-0.337052
C	-2.231957	1.164726	0.376616
C	-3.085790	-2.890430	-0.904043
C	-3.252008	-4.374709	-1.028957
C	-1.810517	-2.340180	-1.465422
C	-0.292094	2.410530	0.874743
C	0.683007	1.968742	-0.158210
C	1.897321	1.240417	0.052437
C	0.589576	2.140431	-1.497631
C	2.439172	1.036665	-1.170870
C	3.675090	0.348380	-1.636782
C	4.541471	-0.066033	-0.479354
C	5.471815	0.818664	0.055647
C	4.406191	-1.323175	0.098118
C	6.254321	0.454322	1.140353
C	5.186583	-1.692044	1.184538
C	6.113569	-0.803684	1.708118
H	-4.017775	-0.108142	-1.148669
H	-2.540506	-0.662686	1.496664
H	-6.334398	1.171815	0.516539
H	-5.222498	2.025774	1.581548
H	-4.887818	1.923581	-0.146254
H	-5.105527	-0.130482	3.019308
H	-6.157036	-0.995176	1.901775
H	-4.563540	-1.638270	2.290103
H	-4.925342	-2.615949	0.029606
H	-2.433102	-4.905157	-0.536640
H	-3.236292	-4.683897	-2.077125
H	-4.187792	-4.721151	-0.592114
H	-1.717809	-2.591653	-2.524664
H	-0.944795	-2.782170	-0.966472
H	-1.731585	-1.259480	-1.375092
H	0.219179	2.641725	1.808624
H	-0.828356	3.303939	0.552655
H	2.310880	0.918058	0.994417
H	-0.153835	2.610758	-2.119666
H	4.234861	1.010839	-2.304024
H	3.408659	-0.527311	-2.237493
H	5.583035	1.803864	-0.381452
H	3.682376	-2.020907	-0.306054
H	6.976635	1.153044	1.541673
H	5.072033	-2.675741	1.620718
H	6.725425	-1.091092	2.552942

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	1.431438
O1	C10	1.334613
O2	C10	1.205241
O3	C18	1.351270
O3	C17	1.345050
C4	C8	1.510275
C4	C7	1.509273
C4	C6	1.520459
C4	C5	1.490662
C5	H26	1.087390
C5	C6	1.514135
C5	C9	1.485242
C6	H27	1.084086
C6	C10	1.478452
C7	H29	1.091871
C7	H28	1.091631
C7	H30	1.087078
C8	H31	1.091186
C8	H33	1.090052
C8	H32	1.092168
C9	H34	1.086471
C9	C11	1.333827
C11	C13	1.498080
C11	C12	1.498772
C12	H37	1.089287
C12	H36	1.092932
C12	H35	1.092867
C13	H40	1.087337
C13	H38	1.092624
C13	H39	1.092603
C14	C15	1.487612
C14	H41	1.089488
C14	H42	1.090641
C15	C16	1.431568
C15	C17	1.353608
C16	H43	1.078088
C16	C18	1.353365
C17	H44	1.077402
C18	C19	1.489397
C19	H46	1.094840
C19	C20	1.503993
C19	H45	1.094261
C20	C22	1.390029
C20	C21	1.390847
C21	C23	1.386235
C21	H47	1.083533
C22	C24	1.387582
C22	H48	1.083556
C23	C25	1.387353
C23	H49	1.082131
C24	C25	1.386587
C24	H50	1.082143
C25	H51	1.081988

Total SCF energy

	Value	Units
Total Energy	-1079.73312150	Eh
Nuclear Repulsion	2092.08114683	Eh
Electronic Energy	-3171.81426833	Eh
One Electron Energy	-5622.52227020	Eh
Two Electron Energy	2450.70800188	Eh
Potential Energy	-2154.64254175	Eh
Kinetic Energy	1074.90942025	Eh
Virial Ratio	2.00448754
Dispersion correction	-0.023074680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.68623	20.04857	0.36234
y	-14.88986	14.40927	-0.48060
z	3.46147	-2.95832	0.50315
μ [Debye]			1.99402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7331215	Eh
Final Single Point Energy	-1079.75619618
Nuclear Repulsion	2092.08114683	Eh
Dispersion correction	-0.023074680	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License