Resmethrin_RS_CONF51_octanol

Title:	Resmethrin_RS_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444933
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_RS_CONF51_octanol
O	1.642424	0.991034	-1.568908
O	2.776101	1.599704	0.256905
O	-1.365459	1.413197	1.565895
C	4.660786	-0.793180	-0.288016
C	3.455010	-1.412472	0.328337
C	3.303695	-0.453310	-0.865213
C	5.485222	0.219454	0.468418
C	5.505566	-1.684248	-1.170098
C	2.961412	-1.055397	1.678750
C	2.591662	0.815915	-0.643984
C	1.698594	-1.247613	2.069682
C	1.244436	-0.919326	3.456926
C	0.655727	-1.789940	1.131701
C	0.720657	2.075616	-1.371804
C	-0.311548	1.713856	-0.361909
C	-1.517205	0.974658	-0.596096
C	-0.277268	1.944909	0.971914
C	-2.117764	0.821605	0.607944
C	-3.369175	0.147599	1.051451
C	-4.234975	-0.220310	-0.121935
C	-4.165899	-1.488082	-0.689872
C	-5.096363	0.720319	-0.681340
C	-4.943890	-1.812855	-1.794219
C	-5.874925	0.399567	-1.783808
C	-5.799740	-0.869183	-2.344459
H	3.259899	-2.442488	0.038527
H	3.062034	-0.933167	-1.806686
H	4.912609	0.843107	1.148258
H	6.244543	-0.299236	1.057933
H	6.007670	0.881395	-0.225212
H	6.036705	-1.101135	-1.925076
H	6.251974	-2.214823	-0.575065
H	4.905653	-2.433167	-1.689237
H	3.674848	-0.644347	2.386367
H	0.842792	-1.803868	3.959141
H	0.435733	-0.183069	3.437436
H	2.050337	-0.519672	4.072722
H	0.548002	-1.167584	0.240803
H	-0.323145	-1.852084	1.607637
H	0.908045	-2.793980	0.780754
H	0.264423	2.231337	-2.348315
H	1.250068	2.989483	-1.100664
H	-1.879797	0.614813	-1.546412
H	0.420555	2.461058	1.612038
H	-3.917464	0.808149	1.729483
H	-3.122145	-0.748241	1.630140
H	-3.499180	-2.229344	-0.264357
H	-5.158842	1.712365	-0.248838
H	-4.881724	-2.804719	-2.223752
H	-6.542448	1.140684	-2.205075
H	-6.407120	-1.120682	-3.204526

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	1.336863
O1	C14	1.436949
O2	C10	1.208281
O3	C17	1.348959
O3	C18	1.354110
C4	C6	1.513395
C4	C7	1.509077
C4	C5	1.489063
C4	C8	1.511861
C5	C9	1.481471
C5	H26	1.087654
C5	C6	1.538652
C6	C10	1.472028
C6	H27	1.083990
C7	H28	1.085823
C7	H29	1.092307
C7	H30	1.091898
C8	H31	1.091843
C8	H32	1.092108
C8	H33	1.091000
C9	C11	1.335846
C9	H34	1.085668
C11	C13	1.503828
C11	C12	1.496154
C12	H35	1.093596
C12	H37	1.090140
C12	H36	1.093826
C13	H40	1.093126
C13	H39	1.090214
C13	H38	1.092076
C14	H42	1.090388
C14	H41	1.089024
C14	C15	1.488693
C15	C16	1.433480
C15	C17	1.354121
C16	H43	1.078917
C16	C18	1.354182
C17	H44	1.078483
C18	C19	1.488963
C19	C20	1.503929
C19	H46	1.094730
C19	H45	1.093926
C20	C21	1.390888
C20	C22	1.392733
C21	H47	1.083996
C21	C23	1.389363
C22	C24	1.387255
C22	H48	1.084028
C23	H49	1.082662
C23	C25	1.387718
C24	H50	1.082731
C24	C25	1.389140
C25	H51	1.082533

Solvation input


CPCM Dielectric	-0.02375630Eh
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	-1079.74932310	Eh
Nuclear Repulsion	2178.32289158	Eh
Electronic Energy	-3258.07221468	Eh
One Electron Energy	-5796.06778974	Eh
Two Electron Energy	2537.99557506	Eh
Potential Energy	-2154.60304949	Eh
Kinetic Energy	1074.85372639	Eh
Virial Ratio	2.00455466
Dispersion correction	-0.027142203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.50256	-15.07424	-0.57168
y	-11.21963	10.38249	-0.83714
z	4.28639	-4.92785	-0.64146
μ [Debye]			3.04920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7493231	Eh
Final Single Point Energy	-1079.7764653
CPCM Dielectric	-0.0237563	Eh
Nuclear Repulsion	2178.32289158	Eh
Dispersion correction	-0.027142203	Eh

Report data

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