Resmethrin_RR_CONF83_octanol

Title:	Resmethrin_RR_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409284
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_CONF83_octanol
O	1.699537	-2.133751	-0.026803
O	1.127006	-1.120423	-1.937659
O	-2.334543	-2.723369	1.427650
C	1.740110	1.343096	-0.013580
C	2.720799	1.259741	-1.150006
C	2.449998	0.032515	-0.310819
C	2.124864	2.033074	1.272861
C	0.272921	1.495424	-0.337782
C	4.062083	1.873136	-1.095871
C	1.696769	-1.105784	-0.871573
C	4.686216	2.526407	-2.081465
C	6.073758	3.060913	-1.884609
C	4.113484	2.777215	-3.443293
C	0.836973	-3.251234	-0.304891
C	-0.554098	-2.945739	0.122698
C	-1.570182	-2.226735	-0.588926
C	-1.084950	-3.218325	1.338160
C	-2.625501	-2.118993	0.251283
C	-3.928865	-1.413281	0.148548
C	-3.905047	-0.119962	0.929734
C	-4.266482	-0.089970	2.273336
C	-3.464458	1.055392	0.327120
C	-4.188267	1.090820	3.000161
C	-3.389189	2.237764	1.049981
C	-3.749254	2.258288	2.390940
H	2.253253	1.236008	-2.128346
H	3.208365	-0.243442	0.414369
H	1.490775	1.687973	2.092089
H	1.988767	3.113143	1.185323
H	3.158631	1.851705	1.564673
H	0.000266	1.087823	-1.309323
H	0.004098	2.553875	-0.342939
H	-0.344428	1.006366	0.418770
H	4.599222	1.753767	-0.159048
H	6.101731	4.145791	-2.017814
H	6.467738	2.833757	-0.893968
H	6.763249	2.643336	-2.623567
H	3.063533	2.508069	-3.539462
H	4.206706	3.833077	-3.709338
H	4.668261	2.220903	-4.203882
H	1.248657	-4.071590	0.280974
H	0.891027	-3.529773	-1.357629
H	-1.519375	-1.839948	-1.593765
H	-0.701898	-3.739759	2.202137
H	-4.738562	-2.055901	0.503844
H	-4.121618	-1.211552	-0.905898
H	-4.615320	-0.994840	2.757301
H	-3.174550	1.045287	-0.717559
H	-4.472985	1.098816	4.044764
H	-3.047360	3.143570	0.565011
H	-3.690769	3.179235	2.956928

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	1.438790
O1	C10	1.330549
O2	C10	1.208877
O3	C17	1.347024
O3	C18	1.354166
C4	C5	1.503384
C4	C6	1.519840
C4	C7	1.509648
C4	C8	1.510283
C5	H26	1.084579
C5	C6	1.511176
C5	C9	1.475882
C6	C10	1.475643
C6	H27	1.084975
C7	H30	1.089368
C7	H29	1.092124
C7	H28	1.091924
C8	H31	1.088288
C8	H32	1.092067
C8	H33	1.092094
C9	C11	1.337049
C9	H34	1.086464
C11	C13	1.498500
C11	C12	1.499907
C12	H35	1.093383
C12	H36	1.090041
C12	H37	1.093539
C13	H40	1.093506
C13	H39	1.092847
C13	H38	1.088157
C14	H42	1.090304
C14	H41	1.088901
C14	C15	1.487023
C15	C16	1.433807
C15	C17	1.354051
C16	H43	1.077909
C16	C18	1.353240
C17	H44	1.079388
C18	C19	1.485712
C19	H45	1.093071
C19	H46	1.090736
C19	C20	1.511123
C20	C21	1.391690
C20	C22	1.392379
C21	C23	1.388761
C21	H47	1.083836
C22	H48	1.084206
C22	C24	1.387875
C23	C25	1.388115
C23	H49	1.082739
C24	H50	1.082833
C24	C25	1.388610
C25	H51	1.082546

Solvation input


CPCM Dielectric	-0.02496730Eh
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	-1079.75390382	Eh
Nuclear Repulsion	2139.90287442	Eh
Electronic Energy	-3219.65677824	Eh
One Electron Energy	-5719.20439988	Eh
Two Electron Energy	2499.54762164	Eh
Potential Energy	-2154.61966634	Eh
Kinetic Energy	1074.86576252	Eh
Virial Ratio	2.00454768
Dispersion correction	-0.024705338	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.16598	-17.97539	0.19058
y	21.25847	-21.07093	0.18754
z	-5.91337	6.52421	0.61084
μ [Debye]			1.69486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75390382	Eh
Final Single Point Energy	-1079.77860916
CPCM Dielectric	-0.0249673	Eh
Nuclear Repulsion	2139.90287442	Eh
Dispersion correction	-0.024705338	Eh

Report data

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