Bioresmethrin_CONF59_water

Title:	Bioresmethrin_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454759
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_CONF59_water
O	-1.786757	2.386622	0.702987
O	-2.008767	1.544040	-1.355621
O	2.242339	2.331095	-1.117164
C	-3.936734	-0.512188	0.018781
C	-2.562408	-1.099449	-0.045229
C	-2.764416	0.294217	0.543500
C	-4.619336	-0.138892	-1.274752
C	-4.909637	-0.998770	1.066785
C	-2.091602	-2.180361	0.840085
C	-2.172675	1.444077	-0.159780
C	-1.288942	-3.194709	0.498514
C	-0.862260	-4.207771	1.518439
C	-0.734196	-3.426548	-0.873903
C	-0.981526	3.467070	0.199352
C	0.399592	2.990090	-0.069462
C	1.324513	2.470850	0.894412
C	1.012908	2.875572	-1.268763
C	2.422107	2.082299	0.206793
C	3.667429	1.380917	0.608494
C	3.624343	-0.072608	0.198961
C	4.333382	-0.528082	-0.906591
C	2.830649	-0.972323	0.907372
C	4.254340	-1.859425	-1.298432
C	2.752180	-2.301576	0.521129
C	3.462624	-2.749120	-0.586895
H	-2.130394	-1.087156	-1.039943
H	-2.707287	0.355675	1.624407
H	-3.924913	0.081843	-2.081408
H	-5.246569	-0.969295	-1.603982
H	-5.268891	0.728008	-1.138816
H	-5.387025	-1.924972	0.741529
H	-4.440014	-1.186487	2.031303
H	-5.696795	-0.259345	1.224076
H	-2.419592	-2.126644	1.874054
H	-1.184028	-5.212927	1.234421
H	-1.263286	-3.991853	2.508566
H	0.227915	-4.245706	1.597688
H	-1.145221	-2.768738	-1.635425
H	-0.920613	-4.454126	-1.190999
H	0.350682	-3.297791	-0.876500
H	-0.995769	4.208802	0.996281
H	-1.432962	3.916210	-0.685909
H	1.180163	2.389686	1.960466
H	0.713455	3.133194	-2.272675
H	3.763431	1.463463	1.692013
H	4.541386	1.869161	0.171160
H	4.955538	0.161228	-1.464919
H	2.270023	-0.627832	1.768848
H	4.812375	-2.199840	-2.161140
H	2.136130	-2.990947	1.084830
H	3.400147	-3.786274	-0.889521

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	1.438545
O1	C10	1.334800
O2	C10	1.211154
O3	C17	1.353122
O3	C18	1.359073
C4	C7	1.509478
C4	C6	1.516558
C4	C5	1.495909
C4	C8	1.510501
C5	C9	1.474385
C5	H26	1.084547
C5	C6	1.526340
C6	H27	1.084159
C6	C10	1.472052
C7	H28	1.087033
C7	H30	1.091749
C7	H29	1.091505
C8	H32	1.089072
C8	H31	1.091577
C8	H33	1.091379
C9	H34	1.086073
C9	C11	1.337847
C11	C13	1.498339
C11	C12	1.499533
C12	H37	1.093710
C12	H36	1.089860
C12	H35	1.092950
C13	H39	1.091429
C13	H40	1.092495
C13	H38	1.087001
C14	H41	1.088791
C14	H42	1.090508
C14	C15	1.485684
C15	C17	1.351885
C15	C16	1.433228
C16	C18	1.352222
C16	H43	1.078840
C17	H44	1.078833
C18	C19	1.484630
C19	C20	1.510731
C19	H45	1.090891
C19	H46	1.092449
C20	C21	1.390122
C20	C22	1.393299
C21	H47	1.083493
C21	C23	1.390058
C22	C24	1.386454
C22	H48	1.084028
C23	C25	1.387320
C23	H49	1.082382
C24	H50	1.082824
C24	C25	1.390231
C25	H51	1.082208

Solvation input


CPCM Dielectric	-0.03230819Eh
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	-1079.74077924	Eh
Nuclear Repulsion	2174.90175634	Eh
Electronic Energy	-3254.64253558	Eh
One Electron Energy	-5789.56666372	Eh
Two Electron Energy	2534.92412814	Eh
Potential Energy	-2154.60602356	Eh
Kinetic Energy	1074.86524432	Eh
Virial Ratio	2.00453595
Dispersion correction	-0.024698446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.65324	14.69946	0.04622
y	-20.61555	20.31398	-0.30156
z	3.68530	-2.45452	1.23077
μ [Debye]			3.22305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74077924	Eh
Final Single Point Energy	-1079.76547769
CPCM Dielectric	-0.03230819	Eh
Nuclear Repulsion	2174.90175634	Eh
Dispersion correction	-0.024698446	Eh

Report data

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