cinmethylin_CONF187_octanol

Title:	cinmethylin_CONF187_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375217
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_CONF187_octanol
O	2.173422	-0.032683	-1.055835
O	-0.406648	-0.220553	0.426495
C	2.667452	1.024281	-0.232707
C	1.888178	-0.984557	-0.032842
C	0.928083	-0.191343	0.884509
C	1.499928	1.230847	0.748777
C	3.806421	0.326844	0.534730
C	3.236867	-1.093404	0.700463
C	3.088226	2.223127	-1.070217
C	1.368515	-2.272646	-0.614715
C	1.984757	2.731043	-1.992492
C	3.600967	3.347966	-0.175520
C	-1.249119	-1.103384	1.141903
C	-2.604967	-1.110967	0.497616
C	-3.469193	-0.010815	0.607378
C	-3.005249	-2.228521	-0.227663
C	-4.713053	-0.078433	-0.014759
C	-3.085791	1.220305	1.375917
C	-4.247764	-2.282199	-0.844176
C	-5.104823	-1.199176	-0.735351
H	0.979019	-0.558516	1.916069
H	0.738158	1.893137	0.332395
H	1.815158	1.652899	1.702991
H	4.029292	0.814041	1.483896
H	4.724670	0.324464	-0.056949
H	3.870893	-1.837770	0.215334
H	3.119607	-1.397895	1.741616
H	3.923127	1.889846	-1.698606
H	1.188789	-3.003374	0.174529
H	0.437860	-2.130877	-1.165142
H	2.100739	-2.705982	-1.298463
H	1.623050	1.958865	-2.671297
H	1.128042	3.112488	-1.433529
H	2.357513	3.552977	-2.606625
H	2.811925	3.740574	0.469690
H	3.969493	4.179782	-0.778214
H	4.423813	3.025349	0.464404
H	-1.322453	-0.787846	2.191869
H	-0.846242	-2.122463	1.150242
H	-2.332792	-3.075014	-0.307483
H	-5.389912	0.764146	0.066420
H	-2.251215	1.746410	0.911186
H	-3.920055	1.918202	1.435328
H	-2.782241	0.984103	2.397785
H	-4.542084	-3.163243	-1.399950
H	-6.079470	-1.223587	-1.206365

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	1.426164
O1	C3	1.427858
O2	C5	1.411431
O2	C13	1.414552
C3	C6	1.539186
C3	C7	1.540334
C3	C9	1.521744
C4	C8	1.539008
C4	C10	1.505921
C4	C5	1.546772
C5	H21	1.096142
C5	C6	1.538848
C6	H23	1.089964
C6	H22	1.091923
C7	H24	1.089931
C7	C8	1.539144
C7	H25	1.092369
C8	H27	1.091084
C8	H26	1.091522
C9	H28	1.096818
C9	C11	1.525193
C9	C12	1.525991
C10	H29	1.090491
C10	H31	1.091533
C10	H30	1.090499
C11	H34	1.091642
C11	H32	1.089893
C11	H33	1.091742
C12	H36	1.091315
C12	H37	1.091174
C12	H35	1.092257
C13	H38	1.098804
C13	H39	1.095856
C13	C14	1.501162
C14	C16	1.391108
C14	C15	1.403306
C15	C18	1.501102
C15	C17	1.392413
C16	H40	1.084030
C16	C19	1.388097
C17	H41	1.083821
C17	C20	1.388813
C18	H44	1.091855
C18	H43	1.089305
C18	H42	1.090540
C19	H45	1.082473
C19	C20	1.385400
C20	H46	1.082768

Solvation input


CPCM Dielectric	-0.02198734Eh
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	-852.12289188	Eh
Nuclear Repulsion	1639.96807061	Eh
Electronic Energy	-2492.09096249	Eh
One Electron Energy	-4414.69919616	Eh
Two Electron Energy	1922.60823367	Eh
Potential Energy	-1700.17516002	Eh
Kinetic Energy	848.05226814	Eh
Virial Ratio	2.00479997
Dispersion correction	-0.022902056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.84355	-12.37145	0.47210
y	8.94243	-9.07557	-0.13314
z	2.02131	-0.55992	1.46139
μ [Debye]			3.91822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12289188	Eh
Final Single Point Energy	-852.14579393
CPCM Dielectric	-0.02198734	Eh
Nuclear Repulsion	1639.96807061	Eh
Dispersion correction	-0.022902056	Eh

Report data

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