Bioresmethrin_CONF85_gas

Title:	Bioresmethrin_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454438
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_CONF85_gas
O	-1.624363	1.879473	0.291566
O	-0.837477	0.681928	2.011560
O	2.358888	2.636198	-1.298769
C	-1.749072	-1.624138	0.032924
C	-2.605876	-1.570764	1.255251
C	-2.371505	-0.305598	0.466893
C	-0.264386	-1.850980	0.184104
C	-2.316219	-2.221308	-1.232440
C	-3.953211	-2.196658	1.294387
C	-1.529133	0.771380	1.029248
C	-5.029220	-1.680217	1.889280
C	-6.344104	-2.399812	1.885096
C	-5.023868	-0.364850	2.606530
C	-0.745014	2.964347	0.607043
C	0.627667	2.718812	0.087531
C	1.695368	2.000464	0.714228
C	1.101185	3.077132	-1.129648
C	2.715094	1.978035	-0.174062
C	4.041347	1.307901	-0.165071
C	4.036398	0.065397	-1.025386
C	4.580759	0.073244	-2.302746
C	3.438245	-1.100953	-0.558765
C	4.532104	-1.062514	-3.099584
C	3.390147	-2.237312	-1.349471
C	3.937398	-2.220878	-2.625111
H	-2.052339	-1.606132	2.190847
H	-3.186679	0.039475	-0.159373
H	0.122618	-1.483947	1.131994
H	-0.049861	-2.920263	0.130878
H	0.293867	-1.363644	-0.617214
H	-3.382260	-2.024009	-1.344649
H	-1.807673	-1.814397	-2.107806
H	-2.176889	-3.304508	-1.244352
H	-4.047358	-3.168871	0.818384
H	-6.681590	-2.608984	2.903211
H	-6.292520	-3.346476	1.348565
H	-7.122773	-1.790857	1.418839
H	-5.721829	0.335850	2.140937
H	-4.042393	0.102608	2.632453
H	-5.357844	-0.491700	3.639267
H	-0.733433	3.148892	1.682235
H	-1.191712	3.830474	0.119999
H	1.682944	1.549784	1.692298
H	0.666109	3.629919	-1.946924
H	4.280560	1.047728	0.867602
H	4.820561	1.996740	-0.501534
H	5.044337	0.976090	-2.681760
H	2.998300	-1.116918	0.431764
H	4.958541	-1.040333	-4.093969
H	2.923618	-3.136844	-0.969030
H	3.900014	-3.107161	-3.244718

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	1.334584
O1	C14	1.431689
O2	C10	1.204710
O3	C18	1.350936
O3	C17	1.343444
C4	C8	1.509773
C4	C5	1.493668
C4	C6	1.521282
C4	C7	1.509505
C5	H26	1.087655
C5	C6	1.509001
C5	C9	1.486131
C6	C10	1.478416
C6	H27	1.084340
C7	H30	1.091446
C7	H28	1.087649
C7	H29	1.091888
C8	H33	1.092189
C8	H31	1.089936
C8	H32	1.091083
C9	C11	1.333568
C9	H34	1.086573
C11	C12	1.498918
C11	C13	1.498221
C12	H36	1.089357
C12	H37	1.092953
C12	H35	1.092798
C13	H39	1.087420
C13	H38	1.093118
C13	H40	1.092784
C14	H41	1.090976
C14	H42	1.089462
C14	C15	1.488097
C15	C16	1.431348
C15	C17	1.354303
C16	C18	1.352554
C16	H43	1.076981
C17	H44	1.078334
C18	C19	1.485970
C19	C20	1.511285
C19	H45	1.091479
C19	H46	1.093106
C20	C21	1.388538
C20	C22	1.391364
C21	H47	1.083368
C21	C23	1.388259
C22	H48	1.083953
C22	C24	1.385222
C23	C25	1.385860
C23	H49	1.082193
C24	C25	1.388168
C24	H50	1.082378
C25	H51	1.082039

Total SCF energy

	Value	Units
Total Energy	-1079.73137007	Eh
Nuclear Repulsion	2147.00217546	Eh
Electronic Energy	-3226.73354552	Eh
One Electron Energy	-5732.45459537	Eh
Two Electron Energy	2505.72104985	Eh
Potential Energy	-2154.64864142	Eh
Kinetic Energy	1074.91727135	Eh
Virial Ratio	2.00447858
Dispersion correction	-0.025258501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.93281	20.61303	-0.31978
y	-16.11796	16.13882	0.02086
z	3.91818	-4.32554	-0.40736
μ [Debye]			1.31741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73137007	Eh
Final Single Point Energy	-1079.75662857
Nuclear Repulsion	2147.00217546	Eh
Dispersion correction	-0.025258501	Eh

Report data

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