Bioresmethrin_CONF25_gas

Title:	Bioresmethrin_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454361
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_CONF25_gas
O	-1.873144	2.192949	0.897740
O	-2.187463	1.657767	-1.252893
O	2.480830	2.365356	0.785459
C	-4.098750	-0.543950	-0.051123
C	-2.763974	-1.114714	-0.384229
C	-2.847606	0.136804	0.471622
C	-4.917693	0.094820	-1.145448
C	-4.937443	-1.228282	1.002065
C	-2.252564	-2.383471	0.193810
C	-2.296672	1.389111	-0.082813
C	-0.981651	-2.602839	0.537309
C	-0.538731	-3.927244	1.081624
C	0.101667	-1.576119	0.412543
C	-1.044951	3.300125	0.531724
C	0.362894	2.855207	0.341026
C	0.942304	2.206005	-0.796363
C	1.351479	2.916174	1.263437
C	2.225416	1.928385	-0.468616
C	3.324041	1.233640	-1.192254
C	3.458972	-0.229682	-0.833698
C	3.783090	-0.625261	0.461676
C	3.267542	-1.210478	-1.799537
C	3.907120	-1.968062	0.780157
C	3.394665	-2.556488	-1.484825
C	3.712720	-2.940009	-0.191858
H	-2.437495	-0.907975	-1.400864
H	-2.659372	-0.000273	1.529981
H	-4.304465	0.554410	-1.916533
H	-5.545987	-0.659762	-1.622772
H	-5.578466	0.863234	-0.739444
H	-5.533297	-2.028897	0.558592
H	-4.331359	-1.666880	1.794890
H	-5.627667	-0.520357	1.463740
H	-2.967977	-3.193470	0.307307
H	-1.361763	-4.636655	1.161577
H	-0.092265	-3.813787	2.072678
H	0.230995	-4.370824	0.445207
H	0.941047	-1.968696	-0.164960
H	0.506272	-1.315898	1.393969
H	-0.222565	-0.655452	-0.066018
H	-1.116313	3.995449	1.367549
H	-1.432180	3.797109	-0.358396
H	0.452412	1.973580	-1.727217
H	1.390946	3.316101	2.264057
H	4.270660	1.749058	-1.004551
H	3.133745	1.327313	-2.262378
H	3.940016	0.121102	1.230308
H	3.014626	-0.921235	-2.812648
H	4.158755	-2.257667	1.792141
H	3.241310	-3.304231	-2.252001
H	3.810556	-3.988247	0.058078

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	1.430283
O1	C10	1.336793
O2	C10	1.205483
O3	C18	1.352362
O3	C17	1.344358
C4	C6	1.517251
C4	C7	1.508722
C4	C5	1.489415
C4	C8	1.510272
C5	H26	1.087601
C5	C9	1.485063
C5	C6	1.518477
C6	H27	1.083672
C6	C10	1.476211
C7	H28	1.087126
C7	H30	1.091751
C7	H29	1.091781
C8	H32	1.090081
C8	H31	1.092106
C8	H33	1.091197
C9	C11	1.334666
C9	H34	1.086644
C11	C12	1.498835
C11	C13	1.497764
C12	H36	1.092883
C12	H35	1.089513
C12	H37	1.092826
C13	H39	1.092985
C13	H38	1.091872
C13	H40	1.087095
C14	H41	1.089574
C14	H42	1.090529
C14	C15	1.488739
C15	C17	1.353462
C15	C16	1.432073
C16	C18	1.353095
C16	H43	1.077267
C17	H44	1.078304
C18	C19	1.487716
C19	H45	1.094064
C19	C20	1.512640
C19	H46	1.090941
C20	C21	1.392670
C20	C22	1.389767
C21	H47	1.082811
C21	C23	1.385615
C22	C24	1.388145
C22	H48	1.083523
C23	H49	1.082267
C23	C25	1.388267
C24	C25	1.385645
C24	H50	1.082218
C25	H51	1.082055

Total SCF energy

	Value	Units
Total Energy	-1079.73134304	Eh
Nuclear Repulsion	2207.28618607	Eh
Electronic Energy	-3287.01752911	Eh
One Electron Energy	-5853.04881388	Eh
Two Electron Energy	2566.03128476	Eh
Potential Energy	-2154.64187724	Eh
Kinetic Energy	1074.91053420	Eh
Virial Ratio	2.00448485
Dispersion correction	-0.027600760	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.15109	13.46600	0.31491
y	-17.17241	16.95361	-0.21879
z	1.64589	-1.18958	0.45631
μ [Debye]			1.51499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73134304	Eh
Final Single Point Energy	-1079.7589438
Nuclear Repulsion	2207.28618607	Eh
Dispersion correction	-0.027600760	Eh

Report data

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