Bioresmethrin_CONF729_octanol

Title:	Bioresmethrin_CONF729_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454633
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_CONF729_octanol
O	-1.032910	1.072219	-0.188633
O	-3.132079	1.813061	-0.029134
O	2.904718	2.179706	-1.705280
C	-3.298873	-0.709706	1.887657
C	-4.016889	-0.974754	0.596815
C	-2.601058	-0.449657	0.562795
C	-3.755984	0.442697	2.746581
C	-2.782466	-1.880195	2.688118
C	-4.278807	-2.350365	0.112062
C	-2.323360	0.922194	0.092956
C	-5.477936	-2.930680	0.012179
C	-5.616490	-4.329007	-0.510056
C	-6.766546	-2.268409	0.394243
C	-0.590588	2.358908	-0.651221
C	0.882334	2.281035	-0.802325
C	1.855829	2.166040	0.242211
C	1.584249	2.280083	-1.958467
C	3.064853	2.107662	-0.362458
C	4.447903	1.941173	0.152119
C	5.040898	0.608866	-0.242628
C	4.543002	-0.569617	0.309206
C	6.070417	0.530613	-1.173268
C	5.066742	-1.799393	-0.058914
C	6.598050	-0.700649	-1.544233
C	6.097401	-1.868616	-0.988773
H	-4.774040	-0.236385	0.351831
H	-1.828578	-1.169294	0.312619
H	-2.921207	0.869809	3.306277
H	-4.223121	1.242811	2.176909
H	-4.489769	0.090609	3.474294
H	-1.978968	-1.565622	3.356895
H	-3.579472	-2.300518	3.305128
H	-2.394003	-2.682322	2.061855
H	-3.408632	-2.929416	-0.184319
H	-4.657797	-4.756673	-0.803834
H	-6.278891	-4.362038	-1.379464
H	-6.062252	-4.986748	0.241071
H	-7.331747	-2.903841	1.081299
H	-7.404499	-2.120821	-0.482143
H	-6.632835	-1.301159	0.877194
H	-0.870163	3.126187	0.073613
H	-1.068458	2.601312	-1.602854
H	1.670960	2.130652	1.304616
H	1.288270	2.350148	-2.993976
H	4.410843	2.030089	1.239425
H	5.086112	2.752740	-0.207869
H	3.736662	-0.524249	1.032830
H	6.467202	1.439124	-1.611109
H	4.671002	-2.706325	0.380545
H	7.401563	-0.744695	-2.268682
H	6.507492	-2.828554	-1.275443

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	1.437082
O1	C10	1.329308
O2	C10	1.209370
O3	C18	1.354254
O3	C17	1.348265
C4	C8	1.509125
C4	C7	1.508222
C4	C5	1.500690
C4	C6	1.519813
C5	H26	1.085580
C5	C6	1.510451
C5	C9	1.481854
C6	H27	1.084984
C6	C10	1.476428
C7	H28	1.092033
C7	H29	1.087624
C7	H30	1.091775
C8	H31	1.091709
C8	H32	1.092058
C8	H33	1.089273
C9	C11	1.335909
C9	H34	1.086437
C11	C12	1.499081
C11	C13	1.498363
C12	H36	1.093497
C12	H35	1.090090
C12	H37	1.093398
C13	H38	1.093285
C13	H39	1.093992
C13	H40	1.089354
C14	H42	1.092119
C14	C15	1.482699
C14	H41	1.091908
C15	C17	1.352535
C15	C16	1.432471
C16	C18	1.353060
C16	H43	1.078950
C17	H44	1.079255
C18	C19	1.485037
C19	H46	1.093409
C19	H45	1.091565
C19	C20	1.510798
C20	C21	1.393285
C20	C22	1.390009
C21	C23	1.386422
C21	H47	1.084377
C22	H48	1.083760
C22	C24	1.389970
C23	H49	1.082710
C23	C25	1.389852
C24	H50	1.082774
C24	C25	1.386843
C25	H51	1.082513

Solvation input


CPCM Dielectric	-0.02667009Eh
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	-1079.75567837	Eh
Nuclear Repulsion	2016.92617545	Eh
Electronic Energy	-3096.68185382	Eh
One Electron Energy	-5472.79179668	Eh
Two Electron Energy	2376.10994286	Eh
Potential Energy	-2154.61930613	Eh
Kinetic Energy	1074.86362776	Eh
Virial Ratio	2.00455132
Dispersion correction	-0.021290491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.61456	27.10657	0.49201
y	-18.13597	17.47358	-0.66239
z	11.07104	-10.51686	0.55418
μ [Debye]			2.52644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75567837	Eh
Final Single Point Energy	-1079.77696886
CPCM Dielectric	-0.02667009	Eh
Nuclear Repulsion	2016.92617545	Eh
Dispersion correction	-0.021290491	Eh

Report data

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