Resmethrin_RR_CONF281_octanol

Title:	Resmethrin_RR_CONF281_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409414
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_CONF281_octanol
O	1.516086	-0.069044	1.202252
O	1.888984	-1.382573	-0.568082
O	-2.483445	-0.108002	-0.052424
C	2.904512	1.295484	-1.833225
C	4.081997	0.480522	-1.390395
C	2.956638	0.754217	-0.412767
C	3.046194	2.792209	-1.967914
C	1.962584	0.703511	-2.853088
C	5.412309	1.074668	-1.145079
C	2.085161	-0.350128	0.025994
C	6.567186	0.682118	-1.692162
C	7.850752	1.382621	-1.361092
C	6.708158	-0.443569	-2.670480
C	0.588948	-1.011720	1.735198
C	-0.748662	-0.885911	1.091080
C	-1.845036	-1.797288	1.222868
C	-1.198474	0.119849	0.306320
C	-2.869992	-1.273230	0.508712
C	-4.275946	-1.703807	0.290448
C	-5.249779	-0.842131	1.059176
C	-5.714248	0.357643	0.526531
C	-5.668250	-1.216850	2.332524
C	-6.577857	1.166088	1.252703
C	-6.535303	-0.412552	3.059160
C	-6.991816	0.783196	2.521488
H	4.082866	-0.531348	-1.781830
H	3.153606	1.501175	0.348751
H	3.488179	3.047977	-2.933355
H	3.669621	3.233888	-1.191438
H	2.067733	3.274217	-1.915868
H	0.935437	1.034771	-2.685021
H	1.967850	-0.383882	-2.864625
H	2.252952	1.039515	-3.850654
H	5.440839	1.913249	-0.454638
H	7.707644	2.194444	-0.647975
H	8.580668	0.687577	-0.937285
H	8.311839	1.802008	-2.259447
H	7.427232	-1.182751	-2.308108
H	5.776044	-0.963597	-2.882280
H	7.100714	-0.074663	-3.621776
H	0.524812	-0.776250	2.798628
H	0.971006	-2.031823	1.654646
H	-1.862417	-2.721308	1.779945
H	-0.746174	1.021856	-0.075206
H	-4.364143	-2.743387	0.608391
H	-4.513369	-1.677344	-0.776656
H	-5.403562	0.662076	-0.466179
H	-5.314624	-2.147979	2.760325
H	-6.930043	2.096212	0.824752
H	-6.854665	-0.720577	4.046800
H	-7.668398	1.411489	3.086569

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	1.336577
O1	C14	1.425572
O2	C10	1.207209
O3	C17	1.353427
O3	C18	1.349833
C4	C6	1.520983
C4	C7	1.509437
C4	C8	1.509232
C4	C5	1.498910
C5	C6	1.515618
C5	H26	1.084944
C5	C9	1.477471
C6	H27	1.084736
C6	C10	1.473622
C7	H28	1.092174
C7	H30	1.091983
C7	H29	1.089338
C8	H32	1.087467
C8	H33	1.091948
C8	H31	1.092250
C9	H34	1.086619
C9	C11	1.336838
C11	C13	1.498049
C11	C12	1.499284
C12	H35	1.089987
C12	H37	1.093402
C12	H36	1.093378
C13	H40	1.093232
C13	H38	1.093056
C13	H39	1.088175
C14	H41	1.091074
C14	H42	1.092276
C14	C15	1.489938
C15	C16	1.431786
C15	C17	1.352676
C16	H43	1.079097
C16	C18	1.354692
C17	H44	1.078774
C18	C19	1.486520
C19	H46	1.093518
C19	H45	1.090685
C19	C20	1.510556
C20	C22	1.391743
C20	C21	1.392444
C21	H47	1.083826
C21	C23	1.388067
C22	H48	1.084005
C22	C24	1.388048
C23	H49	1.082732
C23	C25	1.388447
C24	H50	1.082730
C24	C25	1.388275
C25	H51	1.082512

Solvation input


CPCM Dielectric	-0.02716860Eh
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	-1079.75426912	Eh
Nuclear Repulsion	2031.44137820	Eh
Electronic Energy	-3111.19564732	Eh
One Electron Energy	-5502.09949778	Eh
Two Electron Energy	2390.90385046	Eh
Potential Energy	-2154.60948097	Eh
Kinetic Energy	1074.85521185	Eh
Virial Ratio	2.00455788
Dispersion correction	-0.022070672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.78399	-27.51688	0.26711
y	8.10210	-7.62737	0.47472
z	-13.08255	13.46036	0.37781
μ [Debye]			1.68499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75426912	Eh
Final Single Point Energy	-1079.77633979
CPCM Dielectric	-0.0271686	Eh
Nuclear Repulsion	2031.4413782	Eh
Dispersion correction	-0.022070672	Eh

Report data

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