Bioresmethrin_CONF646_octanol

Title:	Bioresmethrin_CONF646_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454617
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_CONF646_octanol
O	-0.963349	-0.506684	0.073925
O	-2.509644	-1.822698	-0.849095
O	2.892572	0.924411	0.364042
C	-4.476147	0.338827	0.327987
C	-4.442571	-0.861949	1.222440
C	-3.138942	-0.202557	0.801563
C	-4.917549	0.154584	-1.103686
C	-4.874795	1.680738	0.894352
C	-4.835835	-0.824527	2.644038
C	-2.214923	-0.935426	-0.082815
C	-5.550518	-1.746615	3.298021
C	-5.849797	-1.588413	4.759024
C	-6.105651	-2.996194	2.684797
C	0.059885	-1.162957	-0.671638
C	1.351625	-0.503883	-0.346676
C	2.648967	-1.004800	-0.685702
C	1.564424	0.670678	0.289212
C	3.544611	-0.096868	-0.230787
C	5.026742	-0.015907	-0.313530
C	5.481029	0.942767	-1.388962
C	5.574022	2.308626	-1.135757
C	5.781133	0.475804	-2.665457
C	5.960196	3.188693	-2.137529
C	6.169962	1.353103	-3.668274
C	6.259106	2.713646	-3.407577
H	-4.639686	-1.795039	0.705648
H	-2.648001	0.404078	1.554635
H	-5.987992	0.355356	-1.182913
H	-4.404697	0.854731	-1.766678
H	-4.748534	-0.851540	-1.480544
H	-4.513042	2.486908	0.253065
H	-5.962285	1.764956	0.948040
H	-4.479058	1.858314	1.893752
H	-4.488678	0.034195	3.211493
H	-5.407468	-0.684103	5.177067
H	-5.473601	-2.441419	5.330681
H	-6.927630	-1.550311	4.939067
H	-5.615948	-3.880377	3.101789
H	-6.003519	-3.042323	1.602686
H	-7.168251	-3.097695	2.917719
H	-0.146805	-1.095870	-1.743632
H	0.096496	-2.224924	-0.413142
H	2.877696	-1.924644	-1.201594
H	0.910403	1.403250	0.734446
H	5.407638	-1.016019	-0.524198
H	5.438227	0.282301	0.654473
H	5.348828	2.689445	-0.146369
H	5.713927	-0.585321	-2.876601
H	6.029125	4.248116	-1.925183
H	6.406370	0.972151	-4.653867
H	6.563617	3.398861	-4.188324

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	C10	1.332225
O1	C14	1.426032
O2	C10	1.208841
O3	C17	1.354237
O3	C18	1.349810
C4	C8	1.510104
C4	C6	1.518383
C4	C7	1.509460
C4	C5	1.497677
C5	C9	1.475465
C5	H26	1.084705
C5	C6	1.520324
C6	C10	1.474121
C6	H27	1.084503
C7	H28	1.091987
C7	H29	1.092145
C7	H30	1.087600
C8	H32	1.092067
C8	H33	1.089468
C8	H31	1.091799
C9	H34	1.086244
C9	C11	1.337427
C11	C12	1.499708
C11	C13	1.498554
C12	H37	1.093431
C12	H36	1.093588
C12	H35	1.090042
C13	H40	1.092554
C13	H39	1.087898
C13	H38	1.093376
C14	H42	1.093588
C14	H41	1.093797
C14	C15	1.486126
C15	C16	1.431416
C15	C17	1.352490
C16	H43	1.079155
C16	C18	1.354056
C17	H44	1.078257
C18	C19	1.486645
C19	H46	1.093288
C19	H45	1.090728
C19	C20	1.510625
C20	C22	1.391961
C20	C21	1.392240
C21	H47	1.083801
C21	C23	1.388235
C22	C24	1.387978
C22	H48	1.084013
C23	C25	1.388538
C23	H49	1.082691
C24	C25	1.388160
C24	H50	1.082777
C25	H51	1.082503

Solvation input


CPCM Dielectric	-0.02567348Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.75450778	Eh
Nuclear Repulsion	1986.02023437	Eh
Electronic Energy	-3065.77474215	Eh
One Electron Energy	-5410.93191333	Eh
Two Electron Energy	2345.15717119	Eh
Potential Energy	-2154.60503918	Eh
Kinetic Energy	1074.85053140	Eh
Virial Ratio	2.00456247
Dispersion correction	-0.020827916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.22294	31.33528	0.11235
y	-3.00887	3.26208	0.25321
z	10.71549	-10.20020	0.51529
μ [Debye]			1.48703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75450778	Eh
Final Single Point Energy	-1079.7753357
CPCM Dielectric	-0.02567348	Eh
Nuclear Repulsion	1986.02023437	Eh
Dispersion correction	-0.020827916	Eh

Report data

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