Resmethrin_RS_CONF25_octanol

Title:	Resmethrin_RS_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415802
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_RS_CONF25_octanol
O	1.604604	1.422190	-1.404228
O	2.780023	1.479798	0.494918
O	-1.347749	1.611282	1.804296
C	4.338143	-0.965952	-0.594631
C	3.099341	-1.534053	0.005234
C	3.002612	-0.375978	-1.004254
C	5.325986	-0.189435	0.241866
C	5.010080	-1.782439	-1.674811
C	2.726627	-1.350012	1.427411
C	2.491747	0.922265	-0.538104
C	1.470761	-1.428266	1.875685
C	1.134056	-1.216818	3.318594
C	0.310479	-1.672866	0.953547
C	0.832946	2.557952	-0.979509
C	-0.244657	2.129819	-0.047741
C	-1.477982	1.489305	-0.399752
C	-0.224484	2.166706	1.304894
C	-2.107884	1.196598	0.762486
C	-3.406414	0.548900	1.094099
C	-3.996822	-0.157875	-0.095684
C	-5.055673	0.397824	-0.804746
C	-3.476904	-1.380875	-0.515788
C	-5.592203	-0.256446	-1.907411
C	-4.008667	-2.035853	-1.616021
C	-5.070572	-1.474955	-2.315644
H	2.760117	-2.469804	-0.433922
H	2.653834	-0.659557	-1.990486
H	4.882341	0.353083	1.071672
H	6.066374	-0.877086	0.657953
H	5.864421	0.532872	-0.375109
H	4.288965	-2.338578	-2.275841
H	5.582657	-1.143502	-2.350091
H	5.701051	-2.505507	-1.236143
H	3.522766	-1.145697	2.136626
H	0.438526	-0.379488	3.430980
H	2.015756	-1.004698	3.923732
H	0.632801	-2.091306	3.742571
H	-0.598548	-1.909822	1.507498
H	0.496644	-2.495892	0.260702
H	0.097347	-0.791546	0.342473
H	0.414707	2.966483	-1.898229
H	1.472396	3.321135	-0.534796
H	-1.836622	1.278603	-1.395321
H	0.488782	2.541327	2.022199
H	-4.110693	1.298625	1.468838
H	-3.254336	-0.161854	1.912369
H	-5.470425	1.348606	-0.490901
H	-2.650935	-1.827208	0.026944
H	-6.419805	0.187808	-2.445868
H	-3.595937	-2.987527	-1.926202
H	-5.488072	-1.987004	-3.173227

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	1.437288
O1	C10	1.336832
O2	C10	1.208752
O3	C18	1.354672
O3	C17	1.348934
C4	C6	1.516411
C4	C7	1.509483
C4	C8	1.511602
C4	C5	1.489029
C5	H26	1.087916
C5	C9	1.481680
C5	C6	1.539338
C6	H27	1.083843
C6	C10	1.470957
C7	H30	1.091924
C7	H29	1.092779
C7	H28	1.086151
C8	H32	1.091828
C8	H33	1.092107
C8	H31	1.091116
C9	C11	1.335767
C9	H34	1.085619
C11	C12	1.496685
C11	C13	1.502139
C12	H36	1.090221
C12	H37	1.093500
C12	H35	1.094310
C13	H40	1.093417
C13	H38	1.090569
C13	H39	1.091817
C14	H42	1.090465
C14	C15	1.487521
C14	H41	1.088976
C15	C17	1.353288
C15	C16	1.433618
C16	H43	1.078970
C16	C18	1.353976
C17	H44	1.078710
C18	C19	1.488509
C19	C20	1.504558
C19	H45	1.094772
C19	H46	1.094470
C20	C21	1.390229
C20	C22	1.393747
C21	H47	1.083746
C21	C23	1.389893
C22	H48	1.084433
C22	C24	1.386463
C23	C25	1.386909
C23	H49	1.082692
C24	H50	1.082701
C24	C25	1.389864
C25	H51	1.082566

Solvation input


CPCM Dielectric	-0.02417659Eh
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	-1079.74934356	Eh
Nuclear Repulsion	2201.89473608	Eh
Electronic Energy	-3281.64407964	Eh
One Electron Energy	-5843.17215345	Eh
Two Electron Energy	2561.52807381	Eh
Potential Energy	-2154.59907406	Eh
Kinetic Energy	1074.84973050	Eh
Virial Ratio	2.00455842
Dispersion correction	-0.027833002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.87894	-13.55289	-0.67395
y	-12.52500	11.94364	-0.58137
z	2.00125	-2.76164	-0.76039
μ [Debye]			2.97553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74934356	Eh
Final Single Point Energy	-1079.77717656
CPCM Dielectric	-0.02417659	Eh
Nuclear Repulsion	2201.89473608	Eh
Dispersion correction	-0.027833002	Eh

Report data

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