Bioresmethrin_CONF65_gas

Title:	Bioresmethrin_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454420
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_CONF65_gas
O	-1.693075	2.099309	0.046633
O	-0.999287	0.997053	1.867829
O	2.349229	2.729299	-1.429253
C	-1.815387	-1.434753	0.038338
C	-2.797970	-1.260512	1.160448
C	-2.442783	-0.075587	0.291391
C	-0.366838	-1.683532	0.384969
C	-2.232279	-2.136189	-1.232661
C	-4.163786	-1.812525	1.113413
C	-1.638351	1.033497	0.847654
C	-4.828959	-2.403046	2.108983
C	-6.221283	-2.920916	1.898154
C	-4.292779	-2.612377	3.492891
C	-0.817744	3.194366	0.338487
C	0.570224	2.907966	-0.114531
C	1.602911	2.208637	0.587490
C	1.093531	3.195701	-1.330094
C	2.654493	2.126843	-0.259400
C	3.971835	1.446613	-0.162147
C	3.997490	0.168458	-0.968083
C	4.640621	0.104650	-2.196874
C	3.332393	-0.960720	-0.500250
C	4.623017	-1.064893	-2.944949
C	3.313545	-2.129978	-1.242530
C	3.959649	-2.185143	-2.470159
H	-2.335876	-1.225646	2.140516
H	-3.178340	0.230051	-0.444694
H	-0.078403	-1.245663	1.337472
H	-0.186625	-2.758910	0.443464
H	0.293297	-1.278630	-0.384990
H	-2.167177	-3.218965	-1.111358
H	-3.250410	-1.900749	-1.539561
H	-1.571328	-1.853005	-2.053421
H	-4.679015	-1.721256	0.161580
H	-6.927096	-2.443912	2.582942
H	-6.275814	-3.994787	2.094800
H	-6.574420	-2.749343	0.881933
H	-4.263296	-3.677354	3.736386
H	-4.946679	-2.143607	4.232118
H	-3.291778	-2.214707	3.640938
H	-0.845924	3.436216	1.401873
H	-1.236915	4.036135	-0.211574
H	1.548451	1.810670	1.586832
H	0.697039	3.710245	-2.190823
H	4.160475	1.229025	0.890797
H	4.772595	2.114583	-0.490133
H	5.157696	0.977605	-2.576670
H	2.816528	-0.920479	0.452263
H	5.127230	-1.098582	-3.901908
H	2.792507	-2.999167	-0.862235
H	3.945572	-3.097269	-3.052072

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	1.431968
O1	C10	1.334385
O2	C10	1.204362
O3	C18	1.350813
O3	C17	1.343183
C4	C6	1.518221
C4	C5	1.501652
C4	C8	1.510381
C4	C7	1.510079
C5	H26	1.084103
C5	C9	1.473901
C5	C6	1.511775
C6	C10	1.478718
C6	H27	1.084564
C7	H28	1.087284
C7	H29	1.091941
C7	H30	1.092044
C8	H33	1.091190
C8	H32	1.089133
C8	H31	1.091493
C9	H34	1.086175
C9	C11	1.335039
C11	C13	1.498836
C11	C12	1.500401
C12	H37	1.089426
C12	H36	1.093088
C12	H35	1.092996
C13	H40	1.087227
C13	H38	1.092856
C13	H39	1.092606
C14	C15	1.487853
C14	H42	1.089425
C14	H41	1.090906
C15	C16	1.431201
C15	C17	1.354339
C16	C18	1.352678
C16	H43	1.077046
C17	H44	1.078339
C18	C19	1.485786
C19	H45	1.091614
C19	C20	1.511248
C19	H46	1.093149
C20	C21	1.388386
C20	C22	1.391497
C21	H47	1.083357
C21	C23	1.388437
C22	H48	1.083982
C22	C24	1.385099
C23	C25	1.385800
C23	H49	1.082190
C24	C25	1.388368
C24	H50	1.082402
C25	H51	1.082033

Total SCF energy

	Value	Units
Total Energy	-1079.73246432	Eh
Nuclear Repulsion	2131.12246847	Eh
Electronic Energy	-3210.85493280	Eh
One Electron Energy	-5700.60528545	Eh
Two Electron Energy	2489.75035265	Eh
Potential Energy	-2154.64799727	Eh
Kinetic Energy	1074.91553295	Eh
Virial Ratio	2.00448122
Dispersion correction	-0.024256268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.20454	19.02335	-0.18119
y	-21.08758	20.93546	-0.15212
z	6.30614	-6.68375	-0.37761
μ [Debye]			1.13263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73246432	Eh
Final Single Point Energy	-1079.75672059
Nuclear Repulsion	2131.12246847	Eh
Dispersion correction	-0.024256268	Eh

Report data

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