cinmethylin_CONF95_octanol

Title:	cinmethylin_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375180
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_CONF95_octanol
O	2.526550	-0.034802	-0.677174
O	-0.261580	-1.051552	-0.901277
C	2.122216	1.225679	-0.139584
C	1.889816	-0.885305	0.273928
C	0.416131	-0.434902	0.173623
C	0.590610	1.069027	-0.098615
C	2.638340	1.143371	1.308393
C	2.438847	-0.353144	1.611218
C	2.625944	2.375886	-0.998902
C	2.174491	-2.337906	-0.001472
C	2.190562	3.714672	-0.411578
C	4.135259	2.349423	-1.216306
C	-1.224844	-2.016241	-0.529478
C	-2.446793	-1.399764	0.100116
C	-3.289751	-0.551218	-0.634596
C	-2.727663	-1.652618	1.438791
C	-4.388547	0.012997	0.007661
C	-3.033809	-0.241658	-2.080573
C	-3.825010	-1.080451	2.068306
C	-4.658163	-0.241974	1.346041
H	-0.109270	-0.621661	1.115454
H	0.151361	1.326194	-1.066011
H	0.114021	1.693294	0.657024
H	2.083249	1.796442	1.981774
H	3.690557	1.423910	1.376669
H	3.384951	-0.841735	1.851079
H	1.758378	-0.542362	2.442785
H	2.146043	2.270519	-1.979474
H	3.246522	-2.536341	0.048923
H	1.691562	-2.966777	0.747693
H	1.819777	-2.650587	-0.983704
H	2.488595	4.535009	-1.066725
H	1.108387	3.779382	-0.287126
H	2.649199	3.896594	0.562942
H	4.432737	3.164179	-1.879200
H	4.471045	1.420098	-1.676826
H	4.686899	2.479324	-0.283124
H	-0.800410	-2.763439	0.152211
H	-1.488994	-2.546855	-1.448089
H	-2.071568	-2.309477	1.998942
H	-5.049853	0.663870	-0.552687
H	-2.161279	0.399891	-2.210598
H	-2.851925	-1.144307	-2.666749
H	-3.885928	0.271198	-2.525131
H	-4.023045	-1.287441	3.112240
H	-5.519187	0.213707	1.818593

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	1.425967
O1	C3	1.428741
O2	C13	1.413059
O2	C5	1.412430
C3	C7	1.539414
C3	C9	1.521560
C3	C6	1.540141
C4	C8	1.540446
C4	C10	1.505634
C4	C5	1.544238
C5	C6	1.538297
C5	H21	1.094519
C6	H23	1.089879
C6	H22	1.093128
C7	C8	1.539824
C7	H25	1.091112
C7	H24	1.089986
C8	H26	1.091498
C8	H27	1.091029
C9	C11	1.525403
C9	C12	1.525122
C9	H28	1.096781
C10	H29	1.091406
C10	H31	1.090124
C10	H30	1.090847
C11	H33	1.091228
C11	H34	1.092306
C11	H32	1.091327
C12	H36	1.090172
C12	H35	1.091673
C12	H37	1.091792
C13	H38	1.096881
C13	H39	1.093240
C13	C14	1.506516
C14	C15	1.403713
C14	C16	1.390997
C15	C18	1.500728
C15	C17	1.392187
C16	H40	1.084294
C16	C19	1.388465
C17	C20	1.388871
C17	H41	1.083952
C18	H42	1.090780
C18	H44	1.089385
C18	H43	1.091540
C19	H45	1.082525
C19	C20	1.385227
C20	H46	1.082734

Solvation input


CPCM Dielectric	-0.02018191Eh
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	-852.12199734	Eh
Nuclear Repulsion	1659.29532137	Eh
Electronic Energy	-2511.41731871	Eh
One Electron Energy	-4453.11548825	Eh
Two Electron Energy	1941.69816954	Eh
Potential Energy	-1700.18181968	Eh
Kinetic Energy	848.05982233	Eh
Virial Ratio	2.00478996
Dispersion correction	-0.023642496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.63153	-12.17149	-0.53996
y	8.52716	-8.40125	0.12590
z	-0.78975	1.90199	1.11224
μ [Debye]			3.15888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12199734	Eh
Final Single Point Energy	-852.14563984
CPCM Dielectric	-0.02018191	Eh
Nuclear Repulsion	1659.29532137	Eh
Dispersion correction	-0.023642496	Eh

Report data

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