Bioresmethrin_CONF2_gas

Title:	Bioresmethrin_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454344
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_CONF2_gas
O	-1.927078	2.276240	0.794130
O	-1.918953	1.715257	-1.371656
O	2.325118	2.103276	0.993650
C	-3.591129	-0.770099	-0.508876
C	-2.144260	-1.111478	-0.385962
C	-2.679750	0.151045	0.273371
C	-4.143891	-0.365841	-1.853838
C	-4.582645	-1.538651	0.333364
C	-1.656442	-2.248490	0.435052
C	-2.164584	1.441464	-0.224718
C	-0.617996	-2.219608	1.273020
C	-0.206975	-3.443704	2.034218
C	0.217024	-1.004627	1.535683
C	-1.064886	3.390648	0.534285
C	0.342416	2.918004	0.418056
C	1.016698	2.453323	-0.755367
C	1.196492	2.678548	1.441874
C	2.208289	1.961710	-0.344636
C	3.280184	1.216860	-1.054907
C	3.127169	-0.276506	-0.870038
C	3.993793	-0.994333	-0.056985
C	2.078189	-0.949684	-1.490304
C	3.822207	-2.360019	0.129496
C	1.902802	-2.310692	-1.307656
C	2.777253	-3.021672	-0.496069
H	-1.564185	-0.909120	-1.284173
H	-2.786833	0.102063	1.350650
H	-3.411994	0.140204	-2.476630
H	-4.487308	-1.253603	-2.388307
H	-5.001266	0.299540	-1.737968
H	-4.178416	-1.808284	1.309005
H	-5.484603	-0.946946	0.498080
H	-4.880890	-2.461818	-0.167726
H	-2.187044	-3.188840	0.309168
H	-0.218688	-3.257953	3.111280
H	0.816816	-3.729263	1.779691
H	-0.857265	-4.294358	1.833070
H	1.277394	-1.241216	1.427058
H	0.076202	-0.655973	2.562542
H	-0.001055	-0.175194	0.868420
H	-1.191878	4.046805	1.394482
H	-1.382402	3.932563	-0.357345
H	0.639056	2.466029	-1.764022
H	1.130045	2.856874	2.503253
H	4.265773	1.540551	-0.711808
H	3.221989	1.467652	-2.115969
H	4.810411	-0.482819	0.438269
H	1.381525	-0.398077	-2.111087
H	4.507437	-2.905827	0.765041
H	1.076713	-2.817155	-1.788649
H	2.642234	-4.085946	-0.353373

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	1.338399
O1	C14	1.432759
O2	C10	1.204477
O3	C17	1.343741
O3	C18	1.350814
C4	C7	1.509269
C4	C6	1.513614
C4	C8	1.511008
C4	C5	1.491669
C5	H26	1.088218
C5	C9	1.484866
C5	C6	1.521655
C6	C10	1.476032
C6	H27	1.083696
C7	H28	1.086105
C7	H30	1.091444
C7	H29	1.091656
C8	H32	1.091226
C8	H33	1.091915
C8	H31	1.089944
C9	H34	1.087034
C9	C11	1.334689
C11	C12	1.498924
C11	C13	1.497474
C12	H35	1.093025
C12	H37	1.089472
C12	H36	1.092921
C13	H40	1.086627
C13	H39	1.093540
C13	H38	1.091860
C14	H41	1.089315
C14	H42	1.090638
C14	C15	1.489094
C15	C17	1.354617
C15	C16	1.430911
C16	H43	1.077107
C16	C18	1.352876
C17	H44	1.078305
C18	C19	1.486017
C19	H45	1.092647
C19	C20	1.512525
C19	H46	1.091850
C20	C21	1.388297
C20	C22	1.392213
C21	H47	1.083415
C21	C23	1.388998
C22	C24	1.384364
C22	H48	1.083966
C23	H49	1.082296
C23	C25	1.386018
C24	H50	1.081796
C24	C25	1.388823
C25	H51	1.082253

Total SCF energy

	Value	Units
Total Energy	-1079.72942746	Eh
Nuclear Repulsion	2275.77583997	Eh
Electronic Energy	-3355.50526742	Eh
One Electron Energy	-5990.04949283	Eh
Two Electron Energy	2634.54422541	Eh
Potential Energy	-2154.65064831	Eh
Kinetic Energy	1074.92122085	Eh
Virial Ratio	2.00447308
Dispersion correction	-0.030876189	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.16411	11.37153	0.20742
y	-16.76635	16.54035	-0.22600
z	2.84501	-2.32700	0.51801
μ [Debye]			1.53023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72942746	Eh
Final Single Point Energy	-1079.76030364
Nuclear Repulsion	2275.77583997	Eh
Dispersion correction	-0.030876189	Eh

Report data

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