cinmethylin_CONF136_octanol

Title:	cinmethylin_CONF136_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375225
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_CONF136_octanol
O	1.979546	0.816456	-1.050769
O	-0.461767	-0.501406	0.004499
C	2.551495	1.061855	0.233432
C	1.765540	-0.585967	-0.925094
C	0.894316	-0.673061	0.342447
C	1.469005	0.493906	1.172518
C	3.741159	0.084976	0.255292
C	3.168638	-1.098262	-0.547119
C	2.854874	2.541103	0.424578
C	1.188598	-1.178685	-2.184533
C	3.478083	2.789091	1.794565
C	3.736388	3.122506	-0.675678
C	-1.340263	-0.708307	1.089742
C	-2.752361	-0.666517	0.583081
C	-3.281895	-1.726002	-0.168769
C	-3.540140	0.447884	0.848432
C	-4.591243	-1.624783	-0.630837
C	-2.474798	-2.953459	-0.474603
C	-4.844521	0.535937	0.382311
C	-5.370098	-0.506942	-0.363122
H	1.025933	-1.641928	0.842420
H	0.699159	1.247873	1.358920
H	1.864922	0.179530	2.137892
H	4.032427	-0.185656	1.270222
H	4.619349	0.508978	-0.233878
H	3.752262	-1.287043	-1.449843
H	3.134003	-2.031836	0.015500
H	1.893173	3.066745	0.394655
H	0.237658	-0.724821	-2.460107
H	1.878894	-1.050453	-3.019303
H	1.027313	-2.249550	-2.056576
H	3.635659	3.856855	1.955568
H	2.846439	2.430800	2.608805
H	4.450644	2.301497	1.888299
H	3.856509	4.197080	-0.529384
H	3.310917	2.977636	-1.668607
H	4.736513	2.684997	-0.673067
H	-1.204252	0.059640	1.861384
H	-1.130374	-1.673719	1.570814
H	-3.124534	1.262238	1.430741
H	-5.010288	-2.438670	-1.211052
H	-3.085797	-3.710070	-0.965237
H	-1.633566	-2.732960	-1.133054
H	-2.060357	-3.403301	0.429569
H	-5.442128	1.411629	0.600034
H	-6.385169	-0.455607	-0.736262

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	C3	1.427066
O1	C4	1.424213
O2	C13	1.411494
O2	C5	1.408061
C3	C9	1.522087
C3	C6	1.541504
C3	C7	1.539503
C4	C10	1.506772
C4	C8	1.540777
C4	C5	1.540544
C5	H21	1.098180
C5	C6	1.543080
C6	H23	1.089738
C6	H22	1.093561
C7	H25	1.091001
C7	H24	1.090028
C7	C8	1.540031
C8	H26	1.091405
C8	H27	1.090550
C9	C11	1.525369
C9	C12	1.525011
C9	H28	1.096387
C10	H30	1.090776
C10	H29	1.089137
C10	H31	1.090476
C11	H32	1.091271
C11	H33	1.091024
C11	H34	1.091975
C12	H35	1.091119
C12	H37	1.091637
C12	H36	1.089918
C13	C14	1.500824
C13	H38	1.097120
C13	H39	1.098865
C14	C16	1.390286
C14	C15	1.402923
C15	C17	1.392173
C15	C18	1.500530
C16	H40	1.083967
C16	C19	1.387960
C17	H41	1.083817
C17	C20	1.388472
C18	H44	1.091625
C18	H43	1.090802
C18	H42	1.089267
C19	C20	1.385460
C19	H45	1.082300
C20	H46	1.082699

Solvation input


CPCM Dielectric	-0.02160161Eh
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	-852.12418649	Eh
Nuclear Repulsion	1632.39360691	Eh
Electronic Energy	-2484.51779340	Eh
One Electron Energy	-4399.43446756	Eh
Two Electron Energy	1914.91667416	Eh
Potential Energy	-1700.19001602	Eh
Kinetic Energy	848.06582953	Eh
Virial Ratio	2.00478543
Dispersion correction	-0.022649482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.64836	-16.09238	0.55598
y	2.45116	-3.26198	-0.81081
z	2.12866	-0.91220	1.21645
μ [Debye]			3.97553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12418649	Eh
Final Single Point Energy	-852.14683597
CPCM Dielectric	-0.02160161	Eh
Nuclear Repulsion	1632.39360691	Eh
Dispersion correction	-0.022649482	Eh

Report data

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