Bioresmethrin_CONF679_octanol

Title:	Bioresmethrin_CONF679_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454623
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_CONF679_octanol
O	-0.768997	-0.120983	0.744336
O	-1.722493	-1.810031	1.848222
O	3.178324	1.715419	0.115988
C	-4.117164	-1.063230	-0.078943
C	-4.390341	-0.602638	1.321410
C	-3.082043	-0.232827	0.664862
C	-3.890158	-2.532830	-0.329612
C	-4.816588	-0.366431	-1.219679
C	-5.377466	0.459953	1.631716
C	-1.821539	-0.822816	1.156663
C	-6.589294	0.254057	2.155113
C	-7.508317	1.397394	2.459749
C	-7.137423	-1.101481	2.479959
C	0.528829	-0.566504	1.170809
C	1.544702	0.262188	0.478859
C	1.899091	0.230336	-0.908963
C	2.355058	1.186401	1.042916
C	2.897166	1.129917	-1.072037
C	3.747400	1.503867	-2.233142
C	5.105948	0.846901	-2.151554
C	5.367235	-0.321800	-2.860342
C	6.101389	1.368035	-1.328551
C	6.594763	-0.960757	-2.748032
C	7.327305	0.728478	-1.210278
C	7.577863	-0.439275	-1.918884
H	-4.304164	-1.387831	2.066839
H	-2.989275	0.790065	0.314705
H	-3.489138	-3.059378	0.533710
H	-4.837721	-3.010023	-0.588209
H	-3.207432	-2.689261	-1.167555
H	-5.821358	-0.772769	-1.355685
H	-4.915271	0.707185	-1.061210
H	-4.272349	-0.513958	-2.154592
H	-5.079447	1.482144	1.415732
H	-8.449159	1.303241	1.910911
H	-7.066271	2.361180	2.207433
H	-7.772334	1.416814	3.520525
H	-6.465645	-1.916404	2.216788
H	-8.079648	-1.269181	1.951652
H	-7.365828	-1.185751	3.545688
H	0.658363	-1.621116	0.920111
H	0.619153	-0.463543	2.254432
H	1.471978	-0.395716	-1.676794
H	2.452877	1.555080	2.052460
H	3.853808	2.590661	-2.285479
H	3.235967	1.190466	-3.143894
H	4.602613	-0.737447	-3.506325
H	5.920469	2.281762	-0.774695
H	6.782103	-1.867810	-3.308824
H	8.089416	1.143715	-0.563043
H	8.533987	-0.938465	-1.826931

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	1.436914
O1	C10	1.330574
O2	C10	1.209404
O3	C18	1.353981
O3	C17	1.347896
C4	C5	1.499253
C4	C7	1.508009
C4	C6	1.521279
C4	C8	1.508642
C5	C9	1.483174
C5	C6	1.509788
C5	H26	1.086103
C6	H27	1.085138
C6	C10	1.476085
C7	H30	1.092124
C7	H28	1.087839
C7	H29	1.091999
C8	H33	1.091798
C8	H32	1.089726
C8	H31	1.092324
C9	C11	1.335988
C9	H34	1.086434
C11	C12	1.498208
C11	C13	1.497816
C12	H36	1.089932
C12	H37	1.093310
C12	H35	1.093285
C13	H38	1.088414
C13	H40	1.093183
C13	H39	1.093169
C14	C15	1.482405
C14	H42	1.092245
C14	H41	1.091712
C15	C17	1.352408
C15	C16	1.432709
C16	H43	1.078856
C16	C18	1.353511
C17	H44	1.079200
C18	C19	1.486910
C19	C20	1.511262
C19	H45	1.093244
C19	H46	1.090529
C20	C22	1.392773
C20	C21	1.391587
C21	H47	1.083837
C21	C23	1.388418
C22	C24	1.387765
C22	H48	1.083691
C23	H49	1.082741
C23	C25	1.387774
C24	H50	1.082658
C24	C25	1.388722
C25	H51	1.082506

Solvation input


CPCM Dielectric	-0.02610353Eh
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	-1079.75490724	Eh
Nuclear Repulsion	1989.31780924	Eh
Electronic Energy	-3069.07271648	Eh
One Electron Energy	-5417.58236776	Eh
Two Electron Energy	2348.50965128	Eh
Potential Energy	-2154.62159661	Eh
Kinetic Energy	1074.86668937	Eh
Virial Ratio	2.00454774
Dispersion correction	-0.021365772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.58570	35.22486	-0.36084
y	-4.39615	4.91595	0.51980
z	1.24090	-2.04230	-0.80140
μ [Debye]			2.59542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75490724	Eh
Final Single Point Energy	-1079.77627301
CPCM Dielectric	-0.02610353	Eh
Nuclear Repulsion	1989.31780924	Eh
Dispersion correction	-0.021365772	Eh

Report data

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