Bioresmethrin_CONF536_octanol

Title:	Bioresmethrin_CONF536_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454592
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_CONF536_octanol
O	-1.285749	1.452629	0.305435
O	-2.018689	-0.110235	-1.115549
O	2.194913	-0.903864	0.297219
C	-4.654348	0.156596	0.578879
C	-3.884447	-1.042508	1.040770
C	-3.183955	0.295558	0.939261
C	-5.108864	0.222558	-0.858200
C	-5.626196	0.802160	1.536430
C	-4.086367	-1.643279	2.380819
C	-2.134398	0.494404	-0.077066
C	-4.653261	-2.828213	2.626034
C	-4.794879	-3.341866	4.026800
C	-5.192609	-3.735881	1.564083
C	-0.182648	1.761867	-0.541701
C	0.936047	0.793431	-0.374594
C	2.203603	0.857643	-1.038244
C	0.993034	-0.293890	0.426714
C	2.925940	-0.197871	-0.591294
C	4.288718	-0.707601	-0.906862
C	5.204438	0.382542	-1.395927
C	5.681165	1.345465	-0.507840
C	5.590110	0.453255	-2.729515
C	6.531235	2.350162	-0.942814
C	6.442625	1.459506	-3.169559
C	6.915478	2.409945	-2.277375
H	-3.628976	-1.738164	0.247135
H	-2.996019	0.804892	1.878437
H	-4.484027	-0.354967	-1.536167
H	-6.124335	-0.172611	-0.937313
H	-5.132366	1.253983	-1.217791
H	-5.834522	1.832221	1.239808
H	-6.574957	0.260490	1.537741
H	-5.259343	0.823178	2.562518
H	-3.743091	-1.057975	3.229460
H	-5.844639	-3.517576	4.277450
H	-4.385110	-2.650902	4.763926
H	-4.285558	-4.302052	4.147998
H	-5.109444	-3.328436	0.557904
H	-6.249421	-3.949746	1.745640
H	-4.678918	-4.701192	1.577738
H	0.133949	2.763243	-0.243957
H	-0.496202	1.823637	-1.587327
H	2.524952	1.599837	-1.752701
H	0.301108	-0.743880	1.121816
H	4.224166	-1.501698	-1.657350
H	4.711449	-1.171731	-0.011244
H	5.386751	1.304960	0.534819
H	5.226300	-0.287576	-3.432047
H	6.897888	3.086870	-0.239015
H	6.737698	1.497566	-4.210602
H	7.581952	3.192692	-2.616783

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	1.424816
O1	C10	1.335929
O2	C10	1.207238
O3	C18	1.349919
O3	C17	1.354013
C4	C5	1.497979
C4	C6	1.520277
C4	C7	1.508685
C4	C8	1.509353
C5	C6	1.513742
C5	C9	1.482373
C5	H26	1.085845
C6	H27	1.084801
C6	C10	1.474459
C7	H30	1.092564
C7	H29	1.092519
C7	H28	1.087932
C8	H33	1.089899
C8	H31	1.091975
C8	H32	1.092500
C9	C11	1.336251
C9	H34	1.086559
C11	C12	1.498680
C11	C13	1.497497
C12	H36	1.090274
C12	H35	1.093479
C12	H37	1.093643
C13	H40	1.093568
C13	H38	1.088726
C13	H39	1.093413
C14	H41	1.091622
C14	H42	1.093373
C14	C15	1.489051
C15	C17	1.351891
C15	C16	1.432220
C16	C18	1.354860
C16	H43	1.079151
C17	H44	1.079083
C18	C19	1.488816
C19	C20	1.505370
C19	H45	1.094527
C19	H46	1.093732
C20	C22	1.390036
C20	C21	1.393983
C21	H47	1.084185
C21	C23	1.386087
C22	H48	1.083854
C22	C24	1.390310
C23	H49	1.082823
C23	C25	1.390061
C24	H50	1.082722
C24	C25	1.386693
C25	H51	1.082626

Solvation input


CPCM Dielectric	-0.02587513Eh
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	-1079.75294746	Eh
Nuclear Repulsion	2022.68498529	Eh
Electronic Energy	-3102.43793275	Eh
One Electron Energy	-5484.46072938	Eh
Two Electron Energy	2382.02279663	Eh
Potential Energy	-2154.59607437	Eh
Kinetic Energy	1074.84312691	Eh
Virial Ratio	2.00456794
Dispersion correction	-0.022042559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.30054	29.06344	-0.23711
y	-8.48675	8.95787	0.47112
z	9.47417	-8.88673	0.58743
μ [Debye]			2.00666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75294746	Eh
Final Single Point Energy	-1079.77499002
CPCM Dielectric	-0.02587513	Eh
Nuclear Repulsion	2022.68498529	Eh
Dispersion correction	-0.022042559	Eh

Report data

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