Bioresmethrin_CONF12_water

Title:	Bioresmethrin_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454662
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_CONF12_water
O	-1.913403	2.223142	0.843807
O	-2.089267	1.695717	-1.323214
O	2.358050	1.997032	0.932873
C	-3.914194	-0.660286	-0.321149
C	-2.501408	-1.118916	-0.401752
C	-2.830896	0.159459	0.357847
C	-4.603534	-0.155898	-1.564825
C	-4.852055	-1.367826	0.627455
C	-1.967938	-2.289456	0.339210
C	-2.269804	1.416460	-0.157519
C	-0.784484	-2.294567	0.959595
C	-0.278823	-3.505082	1.680325
C	0.108038	-1.085968	1.006401
C	-1.026542	3.320649	0.553592
C	0.363619	2.812692	0.396122
C	1.024311	2.367264	-0.796222
C	1.226058	2.559784	1.408564
C	2.228187	1.881651	-0.414289
C	3.333093	1.214588	-1.150938
C	3.349563	-0.271733	-0.881324
C	4.048302	-0.791167	0.204691
C	2.618375	-1.140373	-1.686820
C	4.018850	-2.152360	0.479248
C	2.589083	-2.501568	-1.416909
C	3.288060	-3.011848	-0.330424
H	-2.027161	-0.931148	-1.363229
H	-2.808895	0.075609	1.438057
H	-5.334074	0.617064	-1.319578
H	-3.916246	0.250461	-2.302820
H	-5.144172	-0.976936	-2.039473
H	-5.678092	-0.713042	0.910318
H	-5.280592	-2.252407	0.152599
H	-4.355738	-1.689162	1.543067
H	-2.574902	-3.190674	0.349710
H	-0.059168	-3.273552	2.725756
H	0.659052	-3.854191	1.239856
H	-0.992440	-4.328422	1.657652
H	1.149127	-1.372560	1.160539
H	-0.164988	-0.432534	1.839979
H	0.056524	-0.489138	0.096261
H	-1.106738	3.973860	1.419826
H	-1.363026	3.876214	-0.321068
H	0.648930	2.405923	-1.806121
H	1.173352	2.725228	2.473721
H	4.293096	1.658087	-0.875028
H	3.187229	1.401300	-2.215245
H	4.626843	-0.128854	0.837860
H	2.066723	-0.747988	-2.533204
H	4.569755	-2.541624	1.325801
H	2.019512	-3.164324	-2.055596
H	3.266934	-4.073070	-0.118990

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	1.440579
O1	C10	1.334321
O2	C10	1.212198
O3	C18	1.358316
O3	C17	1.350695
C4	C6	1.518734
C4	C7	1.508750
C4	C8	1.509982
C4	C5	1.487549
C5	H26	1.088396
C5	C9	1.484513
C5	C6	1.523088
C6	H27	1.083683
C6	C10	1.469856
C7	H29	1.087258
C7	H28	1.091469
C7	H30	1.091643
C8	H31	1.091371
C8	H33	1.089923
C8	H32	1.091612
C9	H34	1.086605
C9	C11	1.336214
C11	C12	1.496827
C11	C13	1.503163
C12	H35	1.093060
C12	H37	1.089794
C12	H36	1.093389
C13	H40	1.089594
C13	H38	1.090761
C13	H39	1.093788
C14	H41	1.087877
C14	H42	1.089451
C14	C15	1.488410
C15	C17	1.353810
C15	C16	1.434087
C16	C18	1.353148
C16	H43	1.078101
C17	H44	1.079217
C18	C19	1.486083
C19	H45	1.092897
C19	C20	1.510666
C19	H46	1.090361
C20	C21	1.391933
C20	C22	1.392119
C21	C23	1.388919
C21	H47	1.083638
C22	C24	1.388006
C22	H48	1.083814
C23	H49	1.082439
C23	C25	1.388648
C24	H50	1.082394
C24	C25	1.389030
C25	H51	1.082286

Solvation input


CPCM Dielectric	-0.02778693Eh
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	-1079.73818060	Eh
Nuclear Repulsion	2244.59787192	Eh
Electronic Energy	-3324.33605252	Eh
One Electron Energy	-5928.92868557	Eh
Two Electron Energy	2604.59263305	Eh
Potential Energy	-2154.60017234	Eh
Kinetic Energy	1074.86199174	Eh
Virial Ratio	2.00453657
Dispersion correction	-0.029636052	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.19733	12.41507	0.21774
y	-15.87404	15.57287	-0.30117
z	2.36648	-1.50989	0.85659
μ [Debye]			2.37337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7381806	Eh
Final Single Point Energy	-1079.76781665
CPCM Dielectric	-0.02778693	Eh
Nuclear Repulsion	2244.59787192	Eh
Dispersion correction	-0.029636052	Eh

Report data

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