Bioresmethrin_CONF707_gas

Title:	Bioresmethrin_CONF707_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454425
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_CONF707_gas
O	-1.012645	1.137908	0.131719
O	-3.116686	1.867289	-0.054891
O	3.116295	2.569293	0.068657
C	-3.720088	-0.667522	1.691699
C	-4.037871	-0.956928	0.255301
C	-2.682080	-0.389236	0.621149
C	-4.449730	0.465379	2.372560
C	-3.412563	-1.810295	2.630097
C	-4.132360	-2.326187	-0.284574
C	-2.336386	0.986104	0.198758
C	-5.107891	-2.817276	-1.052523
C	-5.061620	-4.235051	-1.540041
C	-6.312034	-2.044983	-1.500046
C	-0.522605	2.425488	-0.251666
C	0.953265	2.325530	-0.357699
C	1.708605	1.612773	-1.341516
C	1.870680	2.879575	0.467166
C	3.013241	1.795291	-1.031761
C	4.273560	1.282457	-1.627568
C	4.950745	0.254639	-0.751290
C	6.150465	0.535294	-0.111872
C	4.366322	-0.994017	-0.562207
C	6.761073	-0.413708	0.696921
C	4.973345	-1.944412	0.241426
C	6.174827	-1.656405	0.874686
H	-4.695229	-0.224622	-0.200146
H	-1.846994	-1.081126	0.603987
H	-4.726852	1.263950	1.689521
H	-5.363787	0.085136	2.832345
H	-3.839091	0.899493	3.166890
H	-2.855734	-1.449710	3.496567
H	-4.336072	-2.264989	2.992761
H	-2.819528	-2.597672	2.167032
H	-3.315211	-2.995152	-0.030361
H	-5.074530	-4.275995	-2.632263
H	-5.933841	-4.797899	-1.197720
H	-4.170082	-4.758910	-1.197113
H	-7.229089	-2.550435	-1.186295
H	-6.349004	-1.985219	-2.591156
H	-6.350465	-1.029499	-1.112276
H	-0.812151	3.175294	0.488975
H	-0.967005	2.724862	-1.203906
H	1.321708	1.037796	-2.167650
H	1.780655	3.501252	1.343460
H	4.960283	2.109586	-1.826879
H	4.030677	0.843619	-2.597614
H	6.613829	1.505552	-0.244802
H	3.422342	-1.220671	-1.044198
H	7.695815	-0.179043	1.189198
H	4.508178	-2.912285	0.375318
H	6.649783	-2.397816	1.503515

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	1.430030
O1	C10	1.334102
O2	C10	1.204032
O3	C17	1.344113
O3	C18	1.349303
C4	C8	1.510329
C4	C7	1.509773
C4	C5	1.499327
C4	C6	1.516898
C5	H26	1.084354
C5	C6	1.514691
C5	C9	1.474877
C6	H27	1.084608
C6	C10	1.479689
C7	H28	1.086763
C7	H30	1.091923
C7	H29	1.091553
C8	H31	1.091261
C8	H33	1.089074
C8	H32	1.091394
C9	H34	1.086219
C9	C11	1.335131
C11	C13	1.498891
C11	C12	1.499967
C12	H35	1.093065
C12	H37	1.089435
C12	H36	1.093047
C13	H38	1.093120
C13	H39	1.093371
C13	H40	1.087681
C14	H41	1.092975
C14	C15	1.483046
C14	H42	1.092647
C15	C16	1.430544
C15	C17	1.352412
C16	C18	1.353269
C16	H43	1.078325
C17	H44	1.078183
C18	C19	1.485392
C19	H45	1.093369
C19	H46	1.092044
C19	C20	1.510911
C20	C22	1.391562
C20	C21	1.388146
C21	C23	1.388378
C21	H47	1.083410
C22	C24	1.384758
C22	H48	1.083875
C23	H49	1.082195
C23	C25	1.385489
C24	C25	1.388353
C24	H50	1.082167
C25	H51	1.081989

Total SCF energy

	Value	Units
Total Energy	-1079.73306664	Eh
Nuclear Repulsion	2015.97521147	Eh
Electronic Energy	-3095.70827811	Eh
One Electron Energy	-5470.08472198	Eh
Two Electron Energy	2374.37644387	Eh
Potential Energy	-2154.64482621	Eh
Kinetic Energy	1074.91175957	Eh
Virial Ratio	2.00448530
Dispersion correction	-0.020884233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.51491	27.82402	0.30911
y	-18.35920	17.79408	-0.56512
z	2.41380	-2.42159	-0.00779
μ [Debye]			1.63738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73306664	Eh
Final Single Point Energy	-1079.75395087
Nuclear Repulsion	2015.97521147	Eh
Dispersion correction	-0.020884233	Eh

Report data

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