Bioresmethrin_CONF64_gas

Title:	Bioresmethrin_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454419
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_CONF64_gas
O	-1.745234	2.300997	0.985494
O	-2.288360	1.639388	-1.081379
O	1.957877	2.129435	-1.343790
C	-4.036640	-0.515305	0.351342
C	-2.680531	-1.089124	0.087186
C	-2.811470	0.253472	0.798449
C	-4.857444	-0.050597	-0.827740
C	-4.889821	-1.087750	1.459690
C	-2.118190	-2.240968	0.811237
C	-2.281834	1.446738	0.107393
C	-1.189234	-3.090748	0.365128
C	-0.705610	-4.212997	1.235130
C	-0.537267	-3.023505	-0.982384
C	-0.976955	3.380343	0.444764
C	0.346048	2.893452	-0.027239
C	1.457451	2.488538	0.778473
C	0.716317	2.642023	-1.304051
C	2.403049	2.029580	-0.073572
C	3.733934	1.404119	0.136991
C	3.715177	-0.081339	-0.140871
C	3.107440	-0.952754	0.757840
C	4.279124	-0.601654	-1.297907
C	3.077999	-2.315445	0.512094
C	4.246311	-1.966133	-1.551267
C	3.648881	-2.827787	-0.645129
H	-2.362204	-0.983196	-0.943621
H	-2.623786	0.239733	1.866053
H	-5.548862	0.741032	-0.531551
H	-4.249566	0.327153	-1.645157
H	-5.453595	-0.883417	-1.206184
H	-4.319270	-1.348511	2.350118
H	-5.649322	-0.365401	1.763108
H	-5.403736	-1.988818	1.120339
H	-2.490402	-2.399309	1.818932
H	-1.181956	-4.210586	2.214807
H	0.375418	-4.152534	1.387344
H	-0.898502	-5.183574	0.770825
H	-0.940096	-2.245696	-1.626346
H	-0.640650	-3.975801	-1.508365
H	0.534661	-2.835798	-0.880006
H	-0.865769	4.081476	1.271372
H	-1.521701	3.883266	-0.355578
H	1.531100	2.527391	1.853723
H	0.204839	2.761061	-2.244775
H	4.030954	1.585788	1.171876
H	4.486075	1.890313	-0.490100
H	2.647467	-0.559421	1.656752
H	4.749214	0.065277	-2.010523
H	2.608512	-2.980145	1.226033
H	4.690131	-2.354981	-2.458333
H	3.627612	-3.892392	-0.837787

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	1.430954
O1	C10	1.337445
O2	C10	1.204299
O3	C18	1.349668
O3	C17	1.343799
C4	C7	1.509936
C4	C6	1.513923
C4	C5	1.496021
C4	C8	1.511306
C5	C9	1.472149
C5	H26	1.084028
C5	C6	1.524993
C6	H27	1.084063
C6	C10	1.477145
C7	H29	1.086454
C7	H28	1.092000
C7	H30	1.091881
C8	H31	1.089214
C8	H33	1.091417
C8	H32	1.091188
C9	H34	1.085847
C9	C11	1.335702
C11	C12	1.500079
C11	C13	1.498456
C12	H36	1.093365
C12	H35	1.089348
C12	H37	1.093072
C13	H40	1.093044
C13	H39	1.092800
C13	H38	1.087173
C14	H41	1.089601
C14	H42	1.090975
C14	C15	1.486670
C15	C16	1.431204
C15	C17	1.352984
C16	C18	1.353063
C16	H43	1.078469
C17	H44	1.077377
C18	C19	1.485528
C19	H45	1.091884
C19	C20	1.511339
C19	H46	1.093318
C20	C21	1.391542
C20	C22	1.388343
C21	H47	1.083665
C21	C23	1.384985
C22	C24	1.388190
C22	H48	1.083330
C23	C25	1.388368
C23	H49	1.082568
C24	H50	1.082103
C24	C25	1.385805
C25	H51	1.082106

Total SCF energy

	Value	Units
Total Energy	-1079.73187611	Eh
Nuclear Repulsion	2173.49930731	Eh
Electronic Energy	-3253.23118342	Eh
One Electron Energy	-5785.43619383	Eh
Two Electron Energy	2532.20501041	Eh
Potential Energy	-2154.65208158	Eh
Kinetic Energy	1074.92020547	Eh
Virial Ratio	2.00447630
Dispersion correction	-0.024573104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.48511	13.75385	0.26874
y	-19.66343	19.45118	-0.21224
z	4.00890	-3.42177	0.58713
μ [Debye]			1.72765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73187611	Eh
Final Single Point Energy	-1079.75644921
Nuclear Repulsion	2173.49930731	Eh
Dispersion correction	-0.024573104	Eh

Report data

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