Resmethrin_RR_CONF453_octanol

Title:	Resmethrin_RR_CONF453_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409368
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_CONF453_octanol
O	1.127077	-1.467571	-1.417121
O	0.863567	0.745176	-1.623127
O	-2.490531	-2.422438	1.032406
C	3.403874	0.663203	0.260477
C	3.770351	1.112975	-1.123527
C	2.972645	-0.156988	-0.945414
C	4.461468	0.040333	1.138500
C	2.392496	1.472398	1.034609
C	5.151699	1.026675	-1.648599
C	1.558587	-0.209410	-1.362780
C	5.916863	2.059213	-2.015803
C	7.298241	1.841915	-2.556379
C	5.496285	3.494670	-1.930773
C	-0.245562	-1.712484	-1.761731
C	-1.121323	-1.703241	-0.559857
C	-1.460174	-0.605665	0.299322
C	-1.776812	-2.774683	-0.055746
C	-2.289457	-1.101292	1.247381
C	-3.014490	-0.472347	2.382638
C	-4.464720	-0.208776	2.052730
C	-5.420601	-1.213709	2.176195
C	-4.861940	1.040132	1.584368
C	-6.745378	-0.974119	1.837830
C	-6.186401	1.283241	1.247539
C	-7.132900	0.275427	1.372592
H	3.187582	1.957191	-1.477918
H	3.513225	-1.089253	-1.071439
H	5.053692	0.814881	1.630772
H	5.149370	-0.598905	0.585830
H	4.002073	-0.569307	1.919188
H	1.809982	0.837708	1.706357
H	1.696677	2.013843	0.397082
H	2.909676	2.211340	1.650305
H	5.569522	0.027865	-1.741147
H	7.551695	0.784154	-2.629386
H	7.405246	2.282377	-3.551462
H	8.048474	2.324984	-1.924229
H	6.221202	4.069319	-1.347938
H	5.470018	3.952432	-2.923478
H	4.520152	3.639195	-1.471053
H	-0.252227	-2.700177	-2.221349
H	-0.582301	-0.994853	-2.511103
H	-1.135092	0.419076	0.220020
H	-1.825235	-3.809628	-0.358224
H	-2.512968	0.465968	2.622826
H	-2.939333	-1.107467	3.269401
H	-5.131296	-2.190503	2.546142
H	-4.128146	1.831687	1.483737
H	-7.477908	-1.764589	1.942311
H	-6.478899	2.262118	0.888895
H	-8.166771	0.463537	1.112530

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	1.331211
O1	C14	1.436272
O2	C10	1.209160
O3	C18	1.353540
O3	C17	1.348164
C4	C5	1.500689
C4	C7	1.509105
C4	C6	1.520804
C4	C8	1.508961
C5	H26	1.085317
C5	C9	1.480294
C5	C6	1.510253
C6	C10	1.475297
C6	H27	1.085001
C7	H28	1.092239
C7	H29	1.089623
C7	H30	1.091869
C8	H33	1.092059
C8	H32	1.088011
C8	H31	1.092428
C9	H34	1.086629
C9	C11	1.336581
C11	C12	1.499215
C11	C13	1.498217
C12	H37	1.093535
C12	H36	1.093456
C12	H35	1.090150
C13	H39	1.093480
C13	H38	1.093354
C13	H40	1.088607
C14	H42	1.090846
C14	H41	1.089418
C14	C15	1.487126
C15	C17	1.353433
C15	C16	1.434462
C16	H43	1.077989
C16	C18	1.353578
C17	H44	1.079328
C18	C19	1.486625
C19	H45	1.090711
C19	C20	1.510456
C19	H46	1.093332
C20	C22	1.391732
C20	C21	1.392423
C21	C23	1.388138
C21	H47	1.083829
C22	H48	1.084039
C22	C24	1.388075
C23	C25	1.388519
C23	H49	1.082755
C24	C25	1.388232
C24	H50	1.082765
C25	H51	1.082546

Solvation input


CPCM Dielectric	-0.02503139Eh
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	-1079.75466721	Eh
Nuclear Repulsion	2042.96368846	Eh
Electronic Energy	-3122.71835568	Eh
One Electron Energy	-5525.13104177	Eh
Two Electron Energy	2402.41268609	Eh
Potential Energy	-2154.61021931	Eh
Kinetic Energy	1074.85555209	Eh
Virial Ratio	2.00455793
Dispersion correction	-0.022342767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.80359	-29.13146	0.67213
y	14.27292	-14.60972	-0.33680
z	-1.11351	1.51170	0.39819
μ [Debye]			2.16238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75466721	Eh
Final Single Point Energy	-1079.77700998
CPCM Dielectric	-0.02503139	Eh
Nuclear Repulsion	2042.96368846	Eh
Dispersion correction	-0.022342767	Eh

Report data

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