Resmethrin_RR_CONF129_octanol

Title:	Resmethrin_RR_CONF129_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409462
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_CONF129_octanol
O	1.626134	-1.727287	-0.656340
O	1.901557	-1.623555	1.560113
O	-2.596161	-2.324306	-0.664368
C	1.238736	1.359311	-0.108310
C	2.375515	1.035271	-1.039083
C	2.280943	0.328852	0.293759
C	1.241764	2.652221	0.670747
C	-0.152782	0.919044	-0.499560
C	3.497102	1.967420	-1.270743
C	1.925456	-1.094640	0.472224
C	4.026325	2.303158	-2.451944
C	5.181164	3.256415	-2.531286
C	3.560932	1.783893	-3.778327
C	0.984714	-3.015661	-0.575087
C	-0.465334	-2.827854	-0.306726
C	-1.111323	-2.607313	0.952387
C	-1.423954	-2.644701	-1.246069
C	-2.398523	-2.294343	0.675073
C	-3.510355	-1.789363	1.523848
C	-3.445121	-0.280574	1.594612
C	-2.759713	0.344093	2.632714
C	-3.988930	0.504655	0.581558
C	-2.616949	1.724777	2.658806
C	-3.845975	1.885558	0.604234
C	-3.156871	2.500001	1.641289
H	2.082297	0.437696	-1.894306
H	2.963652	0.669789	1.065564
H	0.880454	3.475252	0.050050
H	2.228095	2.925261	1.044077
H	0.576225	2.575706	1.533452
H	-0.676576	1.747645	-0.980637
H	-0.735945	0.628620	0.377326
H	-0.158503	0.087522	-1.201869
H	3.934690	2.413413	-0.381800
H	5.517405	3.582282	-1.546798
H	6.033393	2.800055	-3.042671
H	4.918053	4.146960	-3.108732
H	2.644475	1.200675	-3.728242
H	3.386683	2.608608	-4.472997
H	4.328259	1.155464	-4.237170
H	1.469601	-3.643945	0.172009
H	1.146375	-3.466843	-1.552665
H	-0.667869	-2.654392	1.933998
H	-1.413801	-2.708779	-2.323527
H	-3.410461	-2.216030	2.522668
H	-4.473926	-2.117105	1.127243
H	-2.327227	-0.255609	3.425490
H	-4.527850	0.035659	-0.233581
H	-2.081607	2.194783	3.474316
H	-4.273733	2.482852	-0.191177
H	-3.044417	3.576533	1.658420

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	1.441502
O1	C10	1.327966
O2	C10	1.209886
O3	C18	1.354275
O3	C17	1.347256
C4	C7	1.509488
C4	C6	1.519770
C4	C5	1.504529
C4	C8	1.511037
C5	H26	1.083734
C5	C6	1.511436
C5	C9	1.476660
C6	C10	1.478022
C6	H27	1.085363
C7	H30	1.092271
C7	H29	1.089392
C7	H28	1.092332
C8	H31	1.091959
C8	H33	1.088439
C8	H32	1.092408
C9	H34	1.086560
C9	C11	1.337173
C11	C13	1.498505
C11	C12	1.499549
C12	H35	1.090167
C12	H37	1.093500
C12	H36	1.093651
C13	H39	1.092284
C13	H38	1.087449
C13	H40	1.092818
C14	H41	1.089958
C14	H42	1.088742
C14	C15	1.486583
C15	C16	1.432238
C15	C17	1.354571
C16	C18	1.353417
C16	H43	1.078160
C17	H44	1.079409
C18	C19	1.487143
C19	H46	1.092328
C19	H45	1.090718
C19	C20	1.511856
C20	C21	1.391995
C20	C22	1.392333
C21	C23	1.388291
C21	H47	1.084057
C22	H48	1.083902
C22	C24	1.388468
C23	H49	1.082845
C23	C25	1.388463
C24	C25	1.388484
C24	H50	1.082781
C25	H51	1.082525

Solvation input


CPCM Dielectric	-0.02570816Eh
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	-1079.75006450	Eh
Nuclear Repulsion	2203.13789753	Eh
Electronic Energy	-3282.88796203	Eh
One Electron Energy	-5845.51969094	Eh
Two Electron Energy	2562.63172891	Eh
Potential Energy	-2154.61131568	Eh
Kinetic Energy	1074.86125118	Eh
Virial Ratio	2.00454832
Dispersion correction	-0.027658467	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.55108	-13.88952	-0.33845
y	20.02319	-19.54809	0.47511
z	-9.79819	8.73276	-1.06543
μ [Debye]			3.08743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7500645	Eh
Final Single Point Energy	-1079.77772296
CPCM Dielectric	-0.02570816	Eh
Nuclear Repulsion	2203.13789753	Eh
Dispersion correction	-0.027658467	Eh

Report data

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