Bioresmethrin_CONF28_gas

Title:	Bioresmethrin_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454367
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_CONF28_gas
O	-2.112861	2.112205	-0.293172
O	-2.035466	1.973410	1.936250
O	2.149850	2.082281	0.599458
C	-3.871683	-0.392827	-0.290522
C	-2.438042	-0.788729	-0.391044
C	-2.886075	0.129250	0.736932
C	-4.469860	0.501076	-1.349883
C	-4.861221	-1.401915	0.246924
C	-1.942391	-2.152351	-0.075743
C	-2.328067	1.489930	0.873822
C	-0.790521	-2.399256	0.550572
C	-0.344541	-3.798354	0.843077
C	0.125602	-1.312206	1.030805
C	-1.216316	3.226125	-0.269199
C	0.187721	2.740880	-0.196364
C	0.952856	2.157195	-1.255986
C	0.971815	2.656737	0.903480
C	2.133635	1.777056	-0.715525
C	3.324525	1.084097	-1.274078
C	3.434930	-0.348008	-0.806656
C	4.055890	-0.656063	0.398952
C	2.892279	-1.381104	-1.562242
C	4.139660	-1.969696	0.835441
C	2.977859	-2.696369	-1.131815
C	3.603339	-2.994825	0.069811
H	-1.889099	-0.275787	-1.177141
H	-2.963235	-0.345541	1.708167
H	-5.274560	1.112437	-0.937645
H	-3.743880	1.167013	-1.807226
H	-4.899789	-0.114200	-2.142882
H	-4.431203	-2.032429	1.024847
H	-5.730965	-0.897614	0.670960
H	-5.216165	-2.056099	-0.552192
H	-2.557180	-2.989332	-0.394848
H	0.611657	-4.009146	0.358151
H	-1.068118	-4.541319	0.509133
H	-0.184806	-3.939953	1.914954
H	-0.047843	-1.099423	2.089305
H	-0.001068	-0.377993	0.486940
H	1.170676	-1.608606	0.933555
H	-1.450847	3.900361	0.554830
H	-1.399620	3.755143	-1.203889
H	0.654051	2.036502	-2.285203
H	0.814308	2.941320	1.930665
H	4.233483	1.632581	-1.010703
H	3.251057	1.115219	-2.362335
H	4.479696	0.137710	1.001984
H	2.396402	-1.155813	-2.499024
H	4.627567	-2.193339	1.775166
H	2.555115	-3.488297	-1.736264
H	3.674387	-4.020630	0.406922

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	1.339931
O1	C14	1.430100
O2	C10	1.203379
O3	C18	1.350039
O3	C17	1.345435
C4	C8	1.512049
C4	C5	1.490694
C4	C6	1.516459
C4	C7	1.509677
C5	C9	1.484773
C5	H26	1.087381
C5	C6	1.521758
C6	H27	1.083825
C6	C10	1.477011
C7	H29	1.086132
C7	H28	1.091441
C7	H30	1.091902
C8	H33	1.092029
C8	H32	1.091137
C8	H31	1.089783
C9	H34	1.086430
C9	C11	1.334180
C11	C12	1.497308
C11	C13	1.500528
C12	H36	1.089532
C12	H37	1.092925
C12	H35	1.092658
C13	H38	1.093518
C13	H39	1.088388
C13	H40	1.090638
C14	H41	1.090240
C14	H42	1.089544
C14	C15	1.487309
C15	C17	1.353344
C15	C16	1.431404
C16	C18	1.353086
C16	H43	1.078489
C17	H44	1.077453
C18	C19	1.486739
C19	H45	1.093803
C19	C20	1.510496
C19	H46	1.091178
C20	C21	1.390676
C20	C22	1.390204
C21	C23	1.386785
C21	H47	1.083206
C22	C24	1.386547
C22	H48	1.083610
C23	H49	1.082198
C23	C25	1.387342
C24	C25	1.387158
C24	H50	1.082230
C25	H51	1.082113

Total SCF energy

	Value	Units
Total Energy	-1079.72770661	Eh
Nuclear Repulsion	2241.26825874	Eh
Electronic Energy	-3320.99596535	Eh
One Electron Energy	-5920.90226792	Eh
Two Electron Energy	2599.90630257	Eh
Potential Energy	-2154.64423227	Eh
Kinetic Energy	1074.91652566	Eh
Virial Ratio	2.00447586
Dispersion correction	-0.029400779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.60980	11.93536	0.32556
y	-16.38355	16.04035	-0.34320
z	-2.47820	1.62001	-0.85819
μ [Debye]			2.49080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72770661	Eh
Final Single Point Energy	-1079.75710739
Nuclear Repulsion	2241.26825874	Eh
Dispersion correction	-0.029400779	Eh

Report data

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