Bioresmethrin_CONF118_gas

Title:	Bioresmethrin_CONF118_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454312
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_CONF118_gas
O	-0.907519	1.220808	1.489639
O	-1.037326	-0.988120	1.824282
O	2.526208	-0.459471	-0.714826
C	-3.643508	-0.722607	0.117648
C	-3.999031	-0.759721	1.571851
C	-2.963593	0.225932	1.091126
C	-2.890432	-1.884817	-0.482040
C	-4.611630	-0.081011	-0.846818
C	-5.293923	-0.259269	2.102023
C	-1.553203	0.051451	1.502074
C	-6.437655	-0.944823	2.091495
C	-7.691268	-0.384050	2.690611
C	-6.564766	-2.316506	1.502681
C	0.482646	1.196877	1.829571
C	1.333601	0.783091	0.681839
C	1.828002	1.608576	-0.377976
C	1.792534	-0.461616	0.410987
C	2.546337	0.801735	-1.193355
C	3.330401	1.052354	-2.430691
C	4.806229	0.792843	-2.246271
C	5.598377	1.704055	-1.554927
C	5.393702	-0.364896	-2.738914
C	6.950378	1.467512	-1.368153
C	6.747323	-0.607167	-2.551878
C	7.529833	0.309200	-1.867505
H	-3.573704	-1.602861	2.110984
H	-3.281385	1.260365	1.013170
H	-2.261464	-2.400686	0.238055
H	-3.600947	-2.608526	-0.886296
H	-2.254649	-1.556205	-1.305947
H	-5.138490	0.765584	-0.408678
H	-4.088083	0.269798	-1.737758
H	-5.365974	-0.802599	-1.166853
H	-5.289241	0.728644	2.553989
H	-8.493079	-0.330258	1.949939
H	-7.540086	0.615668	3.096019
H	-8.058086	-1.021233	3.499337
H	-6.870443	-3.039186	2.263676
H	-5.638343	-2.673046	1.056652
H	-7.338413	-2.335672	0.730793
H	0.651557	0.551094	2.692248
H	0.712299	2.220192	2.125119
H	1.669095	2.667569	-0.506295
H	1.663640	-1.406695	0.911874
H	3.164909	2.090850	-2.724476
H	2.946915	0.436966	-3.249857
H	5.150220	2.606759	-1.156099
H	4.787422	-1.086511	-3.273105
H	7.554165	2.188336	-0.832291
H	7.189993	-1.514276	-2.942186
H	8.585934	0.123314	-1.723177

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	1.431323
O1	C10	1.335836
O2	C10	1.204431
O3	C17	1.343777
O3	C18	1.349087
C4	C5	1.497491
C4	C6	1.519760
C4	C8	1.509669
C4	C7	1.509133
C5	C9	1.486028
C5	C6	1.508224
C5	H26	1.087406
C6	C10	1.479365
C6	H27	1.084952
C7	H30	1.091343
C7	H28	1.086397
C7	H29	1.091792
C8	H32	1.091303
C8	H31	1.089161
C8	H33	1.091855
C9	H34	1.086401
C9	C11	1.333498
C11	C13	1.498123
C11	C12	1.498316
C12	H36	1.089334
C12	H35	1.092881
C12	H37	1.092975
C13	H39	1.088266
C13	H38	1.093077
C13	H40	1.093027
C14	H42	1.089616
C14	C15	1.487492
C14	H41	1.090770
C15	C17	1.353985
C15	C16	1.431456
C16	H43	1.078510
C16	C18	1.353455
C17	H44	1.077347
C18	C19	1.486125
C19	C20	1.509776
C19	H45	1.091866
C19	H46	1.093982
C20	C21	1.391317
C20	C22	1.388590
C21	H47	1.083874
C21	C23	1.385187
C22	C24	1.387792
C22	H48	1.083358
C23	H49	1.082263
C23	C25	1.388095
C24	C25	1.385791
C24	H50	1.082194
C25	H51	1.082004

Total SCF energy

	Value	Units
Total Energy	-1079.73239837	Eh
Nuclear Repulsion	2031.71520072	Eh
Electronic Energy	-3111.44759909	Eh
One Electron Energy	-5501.87071340	Eh
Two Electron Energy	2390.42311432	Eh
Potential Energy	-2154.64526172	Eh
Kinetic Energy	1074.91286335	Eh
Virial Ratio	2.00448365
Dispersion correction	-0.022652461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.03942	32.62767	-0.41176
y	-5.85308	6.34237	0.48929
z	0.84363	-1.14614	-0.30251
μ [Debye]			1.79815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73239837	Eh
Final Single Point Energy	-1079.75505083
Nuclear Repulsion	2031.71520072	Eh
Dispersion correction	-0.022652461	Eh

Report data

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