Bioresmethrin_CONF23_water

Title:	Bioresmethrin_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454684
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_CONF23_water
O	-1.843011	2.162641	0.893081
O	-2.249219	1.699873	-1.258292
O	2.522537	2.338571	0.778583
C	-4.107928	-0.565124	-0.112562
C	-2.755048	-1.113486	-0.392803
C	-2.890340	0.150233	0.450609
C	-4.910684	0.040394	-1.237229
C	-4.965383	-1.248850	0.925303
C	-2.211820	-2.350227	0.220267
C	-2.323504	1.395660	-0.086940
C	-0.924568	-2.484371	0.552956
C	-0.376448	-3.758335	1.113663
C	0.053108	-1.355578	0.375264
C	-1.002363	3.279019	0.544407
C	0.398720	2.821643	0.340685
C	0.972560	2.155448	-0.794072
C	1.390213	2.898897	1.258382
C	2.258963	1.882038	-0.474649
C	3.349974	1.171011	-1.193459
C	3.460661	-0.280928	-0.785075
C	3.933270	-0.637168	0.477084
C	3.066226	-1.289197	-1.659146
C	4.000433	-1.969893	0.857439
C	3.135808	-2.624754	-1.282551
C	3.599540	-2.969428	-0.021049
H	-2.388755	-0.907911	-1.397018
H	-2.744092	0.017121	1.516292
H	-5.544562	0.850942	-0.872967
H	-4.294897	0.429119	-2.044771
H	-5.566722	-0.720167	-1.664945
H	-5.695024	-0.550960	1.339486
H	-5.518322	-2.077970	0.479302
H	-4.379223	-1.646255	1.754096
H	-2.890338	-3.186535	0.362450
H	0.072362	-3.592221	2.096394
H	0.421668	-4.149604	0.476440
H	-1.140016	-4.529573	1.213546
H	0.132627	-1.051227	-0.670559
H	1.051063	-1.632165	0.714156
H	-0.247302	-0.468722	0.937509
H	-1.061793	3.952513	1.397604
H	-1.395854	3.804177	-0.325618
H	0.492308	1.911203	-1.727836
H	1.439050	3.319342	2.250999
H	4.300262	1.683806	-1.023224
H	3.146084	1.233507	-2.262810
H	4.257234	0.129809	1.170433
H	2.697670	-1.029203	-2.644429
H	4.369250	-2.228408	1.841810
H	2.823863	-3.395756	-1.975375
H	3.652240	-4.008958	0.275627

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	1.440334
O1	C10	1.334007
O2	C10	1.212489
O3	C18	1.359590
O3	C17	1.351418
C4	C5	1.486445
C4	C8	1.509925
C4	C6	1.520335
C4	C7	1.508624
C5	H26	1.088522
C5	C9	1.483401
C5	C6	1.525331
C6	H27	1.083876
C6	C10	1.470153
C7	H29	1.087394
C7	H28	1.091548
C7	H30	1.091687
C8	H31	1.091318
C8	H32	1.091833
C8	H33	1.090143
C9	H34	1.086284
C9	C11	1.336299
C11	C13	1.503861
C11	C12	1.495932
C12	H37	1.089872
C12	H35	1.093062
C12	H36	1.093679
C13	H39	1.089616
C13	H38	1.092107
C13	H40	1.092190
C14	H41	1.088610
C14	H42	1.089757
C14	C15	1.487861
C15	C17	1.353216
C15	C16	1.435542
C16	C18	1.353372
C16	H43	1.078060
C17	H44	1.079096
C18	C19	1.487465
C19	H45	1.093154
C19	C20	1.512335
C19	H46	1.090407
C20	C21	1.394027
C20	C22	1.391469
C21	H47	1.083485
C21	C23	1.387565
C22	C24	1.389380
C22	H48	1.083611
C23	H49	1.082517
C23	C25	1.389794
C24	C25	1.387528
C24	H50	1.082478
C25	H51	1.082320

Solvation input


CPCM Dielectric	-0.02735330Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.73758803	Eh
Nuclear Repulsion	2217.29538545	Eh
Electronic Energy	-3297.03297348	Eh
One Electron Energy	-5874.16414609	Eh
Two Electron Energy	2577.13117261	Eh
Potential Energy	-2154.58037789	Eh
Kinetic Energy	1074.84278986	Eh
Virial Ratio	2.00455397
Dispersion correction	-0.028643556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.06817	13.34864	0.28046
y	-16.57071	16.19514	-0.37557
z	1.38230	-0.63020	0.75210
μ [Debye]			2.25256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73758803	Eh
Final Single Point Energy	-1079.76623159
CPCM Dielectric	-0.0273533	Eh
Nuclear Repulsion	2217.29538545	Eh
Dispersion correction	-0.028643556	Eh

Report data

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