Resmethrin_RR_CONF15_octanol

Title:	Resmethrin_RR_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462912
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF15_octanol
O	1.729864	-2.096963	-1.069899
O	1.962465	-1.810159	1.134312
O	-2.125286	-2.815802	1.012734
C	3.660569	0.693844	0.399323
C	2.235749	1.131826	0.474174
C	2.604775	-0.067926	-0.381859
C	4.614648	1.496779	-0.452951
C	4.320999	0.103633	1.620732
C	1.777537	2.406592	-0.135259
C	2.087735	-1.393040	0.007031
C	0.792825	2.572715	-1.022625
C	0.453004	3.934884	-1.547086
C	-0.044123	1.460762	-1.576562
C	0.976722	-3.302007	-0.864778
C	-0.377087	-2.983193	-0.339612
C	-1.335089	-2.093635	-0.922821
C	-0.916852	-3.385837	0.833294
C	-2.371050	-2.018530	-0.054238
C	-3.596960	-1.176333	-0.026400
C	-3.302181	0.278191	0.273553
C	-2.342424	0.643615	1.216272
C	-3.994435	1.284162	-0.393425
C	-2.079744	1.979819	1.480171
C	-3.738370	2.623539	-0.126709
C	-2.777912	2.976760	0.810166
H	1.742013	0.866245	1.407494
H	2.616101	0.106506	-1.451716
H	5.459105	0.880173	-0.767655
H	5.017513	2.342268	0.108871
H	4.141876	1.892204	-1.352225
H	4.838954	0.893802	2.168856
H	5.068008	-0.643257	1.344128
H	3.618948	-0.361077	2.308290
H	2.303795	3.294036	0.209014
H	0.548514	3.970285	-2.635792
H	-0.585092	4.193473	-1.320537
H	1.093536	4.711427	-1.128776
H	0.175264	1.298889	-2.636121
H	0.094494	0.516476	-1.056961
H	-1.104475	1.719457	-1.520045
H	1.506832	-3.991658	-0.205157
H	0.926935	-3.756827	-1.853717
H	-1.249098	-1.558041	-1.855972
H	-0.567365	-4.046757	1.611305
H	-4.293459	-1.573352	0.717594
H	-4.108957	-1.248019	-0.987923
H	-1.783313	-0.116995	1.748443
H	-4.739538	1.019906	-1.135109
H	-1.324029	2.242766	2.209659
H	-4.288010	3.390821	-0.657430
H	-2.572663	4.019524	1.016176

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	1.335424
O1	C14	1.435768
O2	C10	1.208488
O3	C17	1.348129
O3	C18	1.354427
C4	C8	1.508760
C4	C6	1.518302
C4	C7	1.510411
C4	C5	1.492496
C5	H26	1.088758
C5	C9	1.485394
C5	C6	1.519335
C6	C10	1.474616
C6	H27	1.084043
C7	H29	1.092152
C7	H30	1.090215
C7	H28	1.091947
C8	H32	1.091960
C8	H33	1.086999
C8	H31	1.092284
C9	H34	1.087671
C9	C11	1.335917
C11	C12	1.498680
C11	C13	1.497921
C12	H37	1.090084
C12	H35	1.093461
C12	H36	1.093543
C13	H38	1.094074
C13	H39	1.086681
C13	H40	1.092915
C14	H42	1.089651
C14	H41	1.091666
C14	C15	1.486688
C15	C16	1.431508
C15	C17	1.352471
C16	H43	1.079364
C16	C18	1.353991
C17	H44	1.079008
C18	C19	1.487591
C19	C20	1.514103
C19	H46	1.091699
C19	H45	1.093738
C20	C21	1.394054
C20	C22	1.391421
C21	C23	1.387114
C21	H47	1.083669
C22	C24	1.389474
C22	H48	1.084023
C23	H49	1.082774
C23	C25	1.389330
C24	C25	1.387436
C24	H50	1.082816
C25	H51	1.082554

Solvation input


CPCM Dielectric	-0.02377763Eh
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	-1079.74945352	Eh
Nuclear Repulsion	2248.98168215	Eh
Electronic Energy	-3328.73113568	Eh
One Electron Energy	-5937.43590319	Eh
Two Electron Energy	2608.70476751	Eh
Potential Energy	-2154.60530043	Eh
Kinetic Energy	1074.85584691	Eh
Virial Ratio	2.00455280
Dispersion correction	-0.029535427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.96814	-12.20485	-0.23671
y	18.81343	-18.32028	0.49315
z	-5.54162	4.33635	-1.20528
μ [Debye]			3.36432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74945352	Eh
Final Single Point Energy	-1079.77898895
CPCM Dielectric	-0.02377763	Eh
Nuclear Repulsion	2248.98168215	Eh
Dispersion correction	-0.029535427	Eh

Report data

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