Resmethrin_RR_CONF439_octanol

Title:	Resmethrin_RR_CONF439_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405233
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_CONF439_octanol
O	0.929534	-1.419275	-1.074998
O	2.263563	-1.447015	0.719337
O	-1.804224	-2.034255	2.382142
C	4.038328	0.233189	-1.308623
C	3.509415	1.097579	-0.201542
C	2.554422	0.222883	-0.972982
C	4.412281	0.879278	-2.619691
C	4.913518	-0.944316	-0.955554
C	3.410681	2.571523	-0.333394
C	1.927406	-0.949128	-0.329677
C	4.234351	3.455028	0.237582
C	4.037645	4.929301	0.055517
C	5.406533	3.073653	1.088772
C	0.225695	-2.582083	-0.610958
C	-0.782382	-2.244061	0.427023
C	-2.042449	-1.589383	0.228039
C	-0.696747	-2.480391	1.755937
C	-2.619730	-1.487954	1.448697
C	-3.908049	-0.923519	1.936693
C	-4.725772	-0.348884	0.813325
C	-4.426525	0.908768	0.294653
C	-5.779629	-1.068097	0.259341
C	-5.165714	1.436112	-0.754190
C	-6.525048	-0.541264	-0.787665
C	-6.219918	0.712707	-1.297557
H	3.744920	0.731730	0.793576
H	1.925101	0.720160	-1.704210
H	5.416782	1.304742	-2.563820
H	3.731988	1.681635	-2.903751
H	4.410314	0.143653	-3.426506
H	4.718465	-1.341360	0.038392
H	5.962460	-0.641942	-0.982250
H	4.791476	-1.758045	-1.673878
H	2.600122	2.952338	-0.948784
H	3.888629	5.427790	1.017311
H	4.919773	5.390928	-0.396514
H	3.178472	5.156752	-0.575786
H	5.540268	1.997637	1.187602
H	6.330407	3.482493	0.670681
H	5.313174	3.494215	2.093722
H	0.926757	-3.336497	-0.251011
H	-0.258685	-2.977353	-1.503090
H	-2.453950	-1.249944	-0.709643
H	0.057463	-2.946739	2.370908
H	-3.705490	-0.150661	2.685202
H	-4.477401	-1.703583	2.450550
H	-3.607554	1.480616	0.715807
H	-6.023185	-2.048382	0.652499
H	-4.921593	2.415795	-1.145192
H	-7.346307	-1.111511	-1.203121
H	-6.800846	1.125861	-2.112282

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	1.436261
O1	C10	1.331274
O2	C10	1.208852
O3	C17	1.348212
O3	C18	1.354553
C4	C8	1.509017
C4	C7	1.508698
C4	C6	1.521426
C4	C5	1.500849
C5	H26	1.086079
C5	C6	1.507390
C5	C9	1.483120
C6	H27	1.085368
C6	C10	1.476686
C7	H28	1.092320
C7	H30	1.091833
C7	H29	1.089617
C8	H31	1.087942
C8	H32	1.091981
C8	H33	1.092263
C9	C11	1.336049
C9	H34	1.086614
C11	C13	1.497993
C11	C12	1.498440
C12	H36	1.093426
C12	H37	1.090163
C12	H35	1.093501
C13	H39	1.093386
C13	H38	1.088790
C13	H40	1.093395
C14	H41	1.090958
C14	C15	1.485895
C14	H42	1.089386
C15	C16	1.433864
C15	C17	1.352478
C16	H43	1.078795
C16	C18	1.354085
C17	H44	1.079121
C18	C19	1.488789
C19	H45	1.094808
C19	C20	1.503606
C19	H46	1.093943
C20	C22	1.390964
C20	C21	1.392931
C21	H47	1.084018
C21	C23	1.387286
C22	C24	1.389037
C22	H48	1.083906
C23	C25	1.389211
C23	H49	1.082708
C24	C25	1.387637
C24	H50	1.082706
C25	H51	1.082567

Solvation input


CPCM Dielectric	-0.02445636Eh
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	-1079.75429759	Eh
Nuclear Repulsion	2048.53256522	Eh
Electronic Energy	-3128.28686281	Eh
One Electron Energy	-5536.34329085	Eh
Two Electron Energy	2408.05642804	Eh
Potential Energy	-2154.61106729	Eh
Kinetic Energy	1074.85676970	Eh
Virial Ratio	2.00455645
Dispersion correction	-0.022168687	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.18860	-26.31763	-0.12903
y	17.59168	-17.14135	0.45033
z	-7.32498	6.41389	-0.91109
μ [Debye]			2.60398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75429759	Eh
Final Single Point Energy	-1079.77646628
CPCM Dielectric	-0.02445636	Eh
Nuclear Repulsion	2048.53256522	Eh
Dispersion correction	-0.022168687	Eh

Report data

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