Bioresmethrin_CONF182_gas

Title:	Bioresmethrin_CONF182_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454338
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_CONF182_gas
O	-0.985183	0.669062	1.646923
O	-1.277041	-1.516258	1.269773
O	2.310414	-0.525811	-1.019336
C	-3.751885	-0.434667	-0.350634
C	-4.184421	-1.047994	0.937644
C	-3.095165	0.002385	0.950454
C	-2.998413	-1.278923	-1.348884
C	-4.644642	0.597763	-0.997938
C	-5.517760	-0.766614	1.530207
C	-1.711932	-0.392686	1.290586
C	-5.773790	-0.623631	2.831134
C	-7.163060	-0.362315	3.329406
C	-4.721097	-0.714487	3.892633
C	0.395164	0.437881	1.946566
C	1.221821	0.323986	0.715139
C	1.786852	1.390888	-0.054152
C	1.577098	-0.812134	0.069072
C	2.436343	0.815649	-1.093147
C	3.230178	1.365264	-2.222800
C	4.665046	0.896542	-2.207849
C	5.113612	-0.055311	-3.113635
C	5.558301	1.397658	-1.265873
C	6.428981	-0.497079	-3.085016
C	6.872435	0.961033	-1.234814
C	7.312529	0.010262	-2.145936
H	-3.809573	-2.055971	1.100542
H	-3.377884	0.990931	1.294509
H	-2.375958	-2.034802	-0.877522
H	-3.707500	-1.790792	-2.002173
H	-2.356587	-0.659962	-1.979271
H	-5.166801	1.216611	-0.268321
H	-4.061116	1.260693	-1.638743
H	-5.399051	0.115792	-1.623835
H	-6.350589	-0.704256	0.835004
H	-7.493119	-1.154763	4.005684
H	-7.884579	-0.293399	2.516331
H	-7.207329	0.569680	3.898297
H	-4.984575	-1.477722	4.628909
H	-4.638581	0.227724	4.440830
H	-3.738367	-0.961258	3.497728
H	0.505568	-0.447249	2.574355
H	0.698601	1.305617	2.531412
H	1.715648	2.448054	0.148203
H	1.369266	-1.851416	0.262885
H	3.187718	2.454651	-2.160957
H	2.764630	1.093817	-3.175064
H	4.428035	-0.458462	-3.849318
H	5.218474	2.133351	-0.545888
H	6.762404	-1.240123	-3.797689
H	7.555657	1.362999	-0.497899
H	8.338581	-0.332594	-2.122609

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	1.431289
O1	C10	1.335084
O2	C10	1.204980
O3	C17	1.343267
O3	C18	1.349378
C4	C6	1.521554
C4	C8	1.510606
C4	C7	1.508970
C4	C5	1.490945
C5	H26	1.087688
C5	C9	1.485967
C5	C6	1.513254
C6	C10	1.478210
C6	H27	1.084217
C7	H30	1.091990
C7	H28	1.086732
C7	H29	1.091605
C8	H32	1.091151
C8	H31	1.089938
C8	H33	1.092326
C9	C11	1.333569
C9	H34	1.086646
C11	C12	1.498877
C11	C13	1.497731
C12	H37	1.092800
C12	H36	1.089234
C12	H35	1.092824
C13	H38	1.092726
C13	H40	1.087476
C13	H39	1.093202
C14	C15	1.487530
C14	H41	1.090763
C14	H42	1.089534
C15	C17	1.354398
C15	C16	1.431555
C16	C18	1.353606
C16	H43	1.078711
C17	H44	1.077434
C18	C19	1.486057
C19	C20	1.509560
C19	H45	1.091967
C19	H46	1.094178
C20	C22	1.391525
C20	C21	1.388411
C21	H47	1.083409
C21	C23	1.387867
C22	C24	1.385119
C22	H48	1.084023
C23	H49	1.082214
C23	C25	1.385613
C24	H50	1.082318
C24	C25	1.388449
C25	H51	1.082071

Total SCF energy

	Value	Units
Total Energy	-1079.73228240	Eh
Nuclear Repulsion	2049.86108106	Eh
Electronic Energy	-3129.59336346	Eh
One Electron Energy	-5538.16233280	Eh
Two Electron Energy	2408.56896934	Eh
Potential Energy	-2154.64307856	Eh
Kinetic Energy	1074.91079616	Eh
Virial Ratio	2.00448548
Dispersion correction	-0.022637980	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.65599	28.43832	-0.21767
y	0.26863	0.44244	0.71106
z	5.47485	-5.41431	0.06054
μ [Debye]			1.89642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7322824	Eh
Final Single Point Energy	-1079.75492038
Nuclear Repulsion	2049.86108106	Eh
Dispersion correction	-0.022637980	Eh

Report data

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