Resmethrin_RR_CONF1087_octanol

Title:	Resmethrin_RR_CONF1087_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409475
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_CONF1087_octanol
O	1.629073	-1.750489	-0.167318
O	3.530464	-2.702092	-0.841705
O	-2.409396	-2.391159	1.201114
C	3.677129	0.530137	0.551933
C	2.614473	0.910001	-0.441440
C	3.437461	-0.340430	-0.667635
C	4.984310	1.283908	0.583347
C	3.234620	0.061834	1.916768
C	2.756449	2.050909	-1.366033
C	2.889574	-1.712067	-0.571995
C	1.823007	2.964911	-1.652731
C	2.108790	4.068372	-2.627590
C	0.441628	2.997340	-1.069600
C	0.974679	-3.022684	-0.034655
C	-0.455002	-2.711187	0.204861
C	-1.353795	-2.085934	-0.718804
C	-1.156099	-2.868309	1.350353
C	-2.521730	-1.910156	-0.059864
C	-3.792204	-1.235781	-0.428689
C	-3.916139	0.111245	0.245698
C	-4.799615	0.307538	1.300676
C	-3.114557	1.174225	-0.166222
C	-4.886729	1.543507	1.930710
C	-3.199237	2.408424	0.459800
C	-4.086934	2.596924	1.512630
H	1.606511	0.727687	-0.088042
H	4.218986	-0.275632	-1.418036
H	5.760773	0.680491	1.058163
H	4.883528	2.205380	1.161011
H	5.344039	1.552840	-0.409124
H	3.196111	0.909736	2.603839
H	3.939415	-0.662448	2.331528
H	2.246158	-0.394550	1.915421
H	3.717064	2.144772	-1.864744
H	2.012760	5.048774	-2.152825
H	3.111100	3.997767	-3.050443
H	1.393783	4.056821	-3.455083
H	0.239900	3.975832	-0.625498
H	-0.308978	2.855962	-1.852525
H	0.266584	2.247360	-0.300315
H	1.407627	-3.586167	0.794653
H	1.107295	-3.604019	-0.949331
H	-1.145113	-1.795022	-1.736799
H	-0.904142	-3.290829	2.311008
H	-4.648971	-1.863899	-0.172286
H	-3.802387	-1.113937	-1.513288
H	-5.429236	-0.510013	1.631968
H	-2.417831	1.034102	-0.985278
H	-5.582138	1.681423	2.749057
H	-2.572717	3.226209	0.125496
H	-4.154542	3.560328	2.001699

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	1.436771
O1	C10	1.324425
O2	C10	1.209807
O3	C17	1.349332
O3	C18	1.354270
C4	C8	1.509270
C4	C6	1.517456
C4	C5	1.503438
C4	C7	1.509265
C5	H26	1.083566
C5	C9	1.475365
C5	C6	1.513952
C6	H27	1.085395
C6	C10	1.480106
C7	H29	1.092229
C7	H30	1.089370
C7	H28	1.091997
C8	H32	1.092404
C8	H33	1.088736
C8	H31	1.092011
C9	H34	1.086418
C9	C11	1.337501
C11	C12	1.499883
C11	C13	1.499767
C12	H36	1.090145
C12	H37	1.093670
C12	H35	1.093532
C13	H38	1.093329
C13	H40	1.088536
C13	H39	1.093786
C14	H42	1.091865
C14	H41	1.092112
C14	C15	1.482696
C15	C17	1.352175
C15	C16	1.432455
C16	C18	1.352469
C16	H43	1.079116
C17	H44	1.079288
C18	C19	1.484897
C19	H46	1.091469
C19	H45	1.092852
C19	C20	1.511501
C20	C21	1.389978
C20	C22	1.393606
C21	C23	1.390018
C21	H47	1.083774
C22	H48	1.084396
C22	C24	1.386478
C23	H49	1.082731
C23	C25	1.387137
C24	H50	1.083078
C24	C25	1.389960
C25	H51	1.082546

Solvation input


CPCM Dielectric	-0.02779164Eh
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	-1079.75313064	Eh
Nuclear Repulsion	2132.20262383	Eh
Electronic Energy	-3211.95575447	Eh
One Electron Energy	-5702.89906910	Eh
Two Electron Energy	2490.94331463	Eh
Potential Energy	-2154.61250699	Eh
Kinetic Energy	1074.85937635	Eh
Virial Ratio	2.00455293
Dispersion correction	-0.023899803	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.29785	-13.24487	-0.94702
y	21.36625	-20.33438	1.03187
z	-2.07258	2.28992	0.21734
μ [Debye]			3.60258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75313064	Eh
Final Single Point Energy	-1079.77703044
CPCM Dielectric	-0.02779164	Eh
Nuclear Repulsion	2132.20262383	Eh
Dispersion correction	-0.023899803	Eh

Report data

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