cinmethylin_CONF104_octanol

Title:	cinmethylin_CONF104_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375238
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cinmethylin_CONF104_octanol
O	2.115069	-0.073506	-1.121995
O	-0.285246	-0.790162	0.441028
C	2.541148	0.957301	-0.230413
C	2.012671	-1.139178	-0.180196
C	1.038013	-0.559685	0.861138
C	1.436571	0.931221	0.843148
C	3.806227	0.339366	0.392293
C	3.412542	-1.146670	0.462734
C	2.753767	2.269847	-0.970830
C	1.604003	-2.431672	-0.838284
C	1.527032	2.725749	-1.754920
C	3.213079	3.360149	-0.007772
C	-1.256144	-0.382001	1.379670
C	-2.617986	-0.682455	0.825159
C	-3.133960	0.049146	-0.255306
C	-3.369289	-1.712216	1.380217
C	-4.396266	-0.282745	-0.739090
C	-2.360813	1.170662	-0.886384
C	-4.628344	-2.030686	0.889456
C	-5.141480	-1.311437	-0.177424
H	1.195426	-1.019132	1.846149
H	0.586256	1.549616	0.547393
H	1.782074	1.293115	1.811408
H	4.043872	0.767997	1.365604
H	4.671335	0.495063	-0.256195
H	4.091786	-1.769485	-0.121781
H	3.400215	-1.546233	1.477559
H	3.563906	2.097923	-1.689816
H	0.664511	-2.343055	-1.382773
H	2.371107	-2.765161	-1.538871
H	1.483690	-3.214142	-0.087843
H	0.680839	2.948656	-1.101765
H	1.752784	3.640432	-2.306371
H	1.201464	1.982440	-2.482741
H	4.122771	3.082973	0.527020
H	2.446472	3.590104	0.735562
H	3.426688	4.283724	-0.548328
H	-1.165445	0.689609	1.603018
H	-1.114608	-0.911402	2.331774
H	-2.961840	-2.273752	2.213018
H	-4.806343	0.278311	-1.570764
H	-1.437884	0.817747	-1.347560
H	-2.949252	1.664034	-1.658984
H	-2.082218	1.930490	-0.152939
H	-5.199471	-2.834041	1.336791
H	-6.121216	-1.545688	-0.574451

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	C4	1.425878
O1	C3	1.427944
O2	C5	1.407347
O2	C13	1.410775
C3	C6	1.540553
C3	C9	1.521907
C3	C7	1.539491
C4	C10	1.506861
C4	C8	1.540472
C4	C5	1.539528
C5	H21	1.098234
C5	C6	1.543364
C6	H23	1.089893
C6	H22	1.092208
C7	C8	1.538913
C7	H24	1.089740
C7	H25	1.092332
C8	H26	1.091297
C8	H27	1.090721
C9	H28	1.096733
C9	C11	1.525622
C9	C12	1.525518
C10	H30	1.091094
C10	H31	1.090824
C10	H29	1.089480
C11	H34	1.090058
C11	H33	1.091653
C11	H32	1.091944
C12	H35	1.091040
C12	H36	1.092296
C12	H37	1.091247
C13	H38	1.098389
C13	H39	1.098544
C13	C14	1.500789
C14	C16	1.390307
C14	C15	1.403166
C15	C17	1.391982
C15	C18	1.501271
C16	C19	1.388340
C16	H40	1.083926
C17	H41	1.083803
C17	C20	1.388892
C18	H42	1.090427
C18	H43	1.089306
C18	H44	1.092197
C19	H45	1.082439
C19	C20	1.385229
C20	H46	1.082768

Solvation input


CPCM Dielectric	-0.02093812Eh
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	-852.12408629	Eh
Nuclear Repulsion	1655.19293761	Eh
Electronic Energy	-2507.31702390	Eh
One Electron Energy	-4445.05215543	Eh
Two Electron Energy	1937.73513152	Eh
Potential Energy	-1700.18346147	Eh
Kinetic Energy	848.05937518	Eh
Virial Ratio	2.00479296
Dispersion correction	-0.023635564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.80522	-12.25824	0.54698
y	10.32361	-9.84617	0.47745
z	-0.97257	2.26753	1.29496
μ [Debye]			3.77358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12408629	Eh
Final Single Point Energy	-852.14772186
CPCM Dielectric	-0.02093812	Eh
Nuclear Repulsion	1655.19293761	Eh
Dispersion correction	-0.023635564	Eh

Report data

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