Bioresmethrin_CONF697_octanol

Title:	Bioresmethrin_CONF697_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454626
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_CONF697_octanol
O	-1.032845	1.033812	-0.189674
O	-3.013701	1.832032	0.460178
O	2.897587	2.203058	-1.633338
C	-3.006306	-1.009437	1.907449
C	-4.005469	-0.962478	0.787518
C	-2.578931	-0.526211	0.533193
C	-3.159720	-0.029165	3.043977
C	-2.440460	-2.337777	2.347799
C	-4.519164	-2.176902	0.123174
C	-2.271091	0.895603	0.277221
C	-5.809094	-2.432533	-0.113701
C	-6.234488	-3.686908	-0.813722
C	-6.916786	-1.492932	0.283642
C	-0.563155	2.363474	-0.466470
C	0.902662	2.274192	-0.669618
C	1.900629	2.064960	0.336226
C	1.573480	2.346136	-1.842008
C	3.091972	2.030833	-0.304323
C	4.485029	1.808074	0.159082
C	5.038112	0.490052	-0.328977
C	4.575528	-0.706908	0.213477
C	5.993169	0.444458	-1.338112
C	5.062426	-1.923449	-0.239553
C	6.483027	-0.773299	-1.794723
C	6.019520	-1.960193	-1.246575
H	-4.712966	-0.142811	0.863658
H	-1.950207	-1.221089	-0.013753
H	-2.190220	0.214504	3.484550
H	-3.636683	0.902683	2.747199
H	-3.774283	-0.470795	3.831124
H	-1.486945	-2.194857	2.860233
H	-3.119692	-2.830472	3.046820
H	-2.265119	-3.022936	1.519268
H	-3.781357	-2.904701	-0.201476
H	-6.898933	-4.283001	-0.182053
H	-5.386543	-4.312097	-1.094257
H	-6.799197	-3.458771	-1.722182
H	-7.893030	-1.966141	0.174132
H	-6.929366	-0.594066	-0.338082
H	-6.832361	-1.163757	1.320447
H	-0.797871	3.023817	0.370176
H	-1.061680	2.754385	-1.356342
H	1.741387	1.956437	1.397987
H	1.251017	2.498435	-2.860763
H	4.480402	1.834027	1.250177
H	5.129146	2.627026	-0.172379
H	3.826941	-0.685565	0.997734
H	6.360425	1.368047	-1.770087
H	4.696696	-2.845338	0.194715
H	7.227965	-0.792648	-2.580271
H	6.400882	-2.909716	-1.599760

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	1.437089
O1	C10	1.330543
O2	C10	1.209067
O3	C18	1.354152
O3	C17	1.348063
C4	C7	1.508696
C4	C6	1.518136
C4	C5	1.501592
C4	C8	1.509496
C5	H26	1.085451
C5	C6	1.513281
C5	C9	1.476503
C6	H27	1.085034
C6	C10	1.477106
C7	H28	1.092433
C7	H29	1.088077
C7	H30	1.091936
C8	H31	1.091882
C8	H32	1.092124
C8	H33	1.089335
C9	C11	1.336180
C9	H34	1.086024
C11	C12	1.498148
C11	C13	1.505893
C12	H37	1.093729
C12	H35	1.093535
C12	H36	1.090216
C13	H38	1.090400
C13	H40	1.091077
C13	H39	1.093005
C14	H42	1.092342
C14	C15	1.482518
C14	H41	1.091385
C15	C17	1.352653
C15	C16	1.432284
C16	C18	1.353058
C16	H43	1.079107
C17	H44	1.079370
C18	C19	1.484915
C19	H46	1.093360
C19	H45	1.091413
C19	C20	1.510392
C20	C21	1.393181
C20	C22	1.390168
C21	C23	1.386462
C21	H47	1.084388
C22	H48	1.083742
C22	C24	1.389743
C23	H49	1.082694
C23	C25	1.389774
C24	H50	1.082771
C24	C25	1.387091
C25	H51	1.082484

Solvation input


CPCM Dielectric	-0.02673364Eh
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	-1079.75466705	Eh
Nuclear Repulsion	2019.75696556	Eh
Electronic Energy	-3099.51163261	Eh
One Electron Energy	-5478.47508379	Eh
Two Electron Energy	2378.96345118	Eh
Potential Energy	-2154.61575878	Eh
Kinetic Energy	1074.86109173	Eh
Virial Ratio	2.00455275
Dispersion correction	-0.021140160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.40850	26.91803	0.50953
y	-17.29698	16.63959	-0.65739
z	9.61102	-9.31653	0.29449
μ [Debye]			2.24271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75466705	Eh
Final Single Point Energy	-1079.77580721
CPCM Dielectric	-0.02673364	Eh
Nuclear Repulsion	2019.75696556	Eh
Dispersion correction	-0.021140160	Eh

Report data

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