Resmethrin_RR_CONF262_octanol

Title:	Resmethrin_RR_CONF262_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445385
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF262_octanol
O	1.163502	-0.533412	1.117752
O	1.974219	-1.626552	-0.655016
O	-2.364434	-2.555903	-0.675099
C	2.579084	1.286292	-1.660464
C	3.833167	0.660424	-1.130277
C	2.575231	0.659270	-0.277052
C	2.450662	2.790765	-1.698461
C	1.875890	0.613624	-2.814127
C	4.999527	1.450192	-0.692628
C	1.893249	-0.617672	0.006525
C	6.288569	1.161765	-0.903890
C	7.367628	2.069834	-0.392885
C	6.792219	-0.040700	-1.642294
C	0.427892	-1.698364	1.527324
C	-0.843220	-1.844591	0.770994
C	-2.051515	-1.094567	0.955585
C	-1.099365	-2.711106	-0.235524
C	-2.941262	-1.568615	0.051585
C	-4.349506	-1.226631	-0.291333
C	-4.937278	-0.236374	0.675866
C	-5.746566	-0.664260	1.723434
C	-4.665849	1.123886	0.550701
C	-6.276786	0.246963	2.627281
C	-5.190018	2.036927	1.454991
C	-5.999346	1.600411	2.495868
H	4.057589	-0.304717	-1.571341
H	2.552589	1.371170	0.540930
H	2.863643	3.279387	-0.816855
H	1.400015	3.079888	-1.767096
H	2.962068	3.196792	-2.573838
H	2.225325	1.045969	-3.754064
H	0.796332	0.771721	-2.763622
H	2.056218	-0.457674	-2.863654
H	4.777602	2.356685	-0.136851
H	8.036288	1.540198	0.291365
H	7.993277	2.437067	-1.211113
H	6.965264	2.934536	0.135169
H	6.005893	-0.697425	-2.009878
H	7.396515	0.261767	-2.502071
H	7.448509	-0.636882	-1.002180
H	0.228247	-1.534766	2.585627
H	1.045989	-2.592578	1.438216
H	-2.221751	-0.311147	1.677389
H	-0.506367	-3.472591	-0.717908
H	-4.952365	-2.139087	-0.301210
H	-4.388989	-0.823472	-1.308717
H	-5.967960	-1.719673	1.832157
H	-4.039654	1.472632	-0.262557
H	-6.909485	-0.101775	3.433716
H	-4.970305	3.091233	1.343501
H	-6.413601	2.312041	3.198724

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	1.332087
O1	C14	1.437353
O2	C10	1.209145
O3	C17	1.348226
O3	C18	1.354820
C4	C7	1.510422
C4	C8	1.509272
C4	C6	1.518881
C4	C5	1.498510
C5	H26	1.084620
C5	C6	1.519999
C5	C9	1.475014
C6	C10	1.475160
C6	H27	1.084624
C7	H28	1.089281
C7	H29	1.091862
C7	H30	1.092098
C8	H31	1.092020
C8	H33	1.087497
C8	H32	1.092241
C9	C11	1.337704
C9	H34	1.086217
C11	C12	1.500028
C11	C13	1.498274
C12	H37	1.090159
C12	H35	1.093535
C12	H36	1.093524
C13	H38	1.088446
C13	H39	1.093561
C13	H40	1.093570
C14	C15	1.486319
C14	H41	1.089324
C14	H42	1.090689
C15	C16	1.434080
C15	C17	1.352604
C16	C18	1.354100
C16	H43	1.078762
C17	H44	1.078981
C18	C19	1.489193
C19	H46	1.095065
C19	H45	1.093669
C19	C20	1.503848
C20	C22	1.392712
C20	C21	1.391198
C21	C23	1.388668
C21	H47	1.083851
C22	H48	1.084035
C22	C24	1.387854
C23	C25	1.387827
C23	H49	1.082711
C24	H50	1.082712
C24	C25	1.388878
C25	H51	1.082604

Solvation input


CPCM Dielectric	-0.02434719Eh
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	-1079.75538394	Eh
Nuclear Repulsion	2047.01935596	Eh
Electronic Energy	-3126.77473991	Eh
One Electron Energy	-5533.24634849	Eh
Two Electron Energy	2406.47160858	Eh
Potential Energy	-2154.60369062	Eh
Kinetic Energy	1074.84830668	Eh
Virial Ratio	2.00456537
Dispersion correction	-0.021793054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.34772	-26.44320	-0.09548
y	14.33766	-13.48150	0.85616
z	-8.57596	9.02761	0.45165
μ [Debye]			2.47237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75538394	Eh
Final Single Point Energy	-1079.777177
CPCM Dielectric	-0.02434719	Eh
Nuclear Repulsion	2047.01935596	Eh
Dispersion correction	-0.021793054	Eh

Report data

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