cinmethylin_CONF142_octanol

Title:	cinmethylin_CONF142_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375222
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_CONF142_octanol
O	2.307728	0.117858	-1.031499
O	-0.355935	-0.662072	0.076037
C	2.548080	1.128558	-0.051839
C	2.032963	-0.969445	-0.151915
C	0.879166	-0.418669	0.708110
C	1.247265	1.077935	0.773936
C	3.665899	0.500991	0.802886
C	3.287882	-0.990383	0.741722
C	2.838317	2.470675	-0.709483
C	1.761913	-2.247523	-0.903113
C	3.060864	3.548199	0.347682
C	4.013715	2.422631	-1.681068
C	-1.456237	-0.340889	0.882382
C	-2.748057	-0.720412	0.211930
C	-3.951169	-0.503393	0.901723
C	-2.779888	-1.276995	-1.061619
C	-5.149856	-0.853448	0.289640
C	-3.954215	0.093269	2.278887
C	-3.986740	-1.623217	-1.657696
C	-5.176327	-1.411712	-0.981628
H	0.875404	-0.889225	1.699959
H	0.473346	1.684094	0.294578
H	1.374053	1.444461	1.792207
H	3.680017	0.899092	1.817421
H	4.651176	0.677298	0.369401
H	4.072831	-1.581205	0.266078
H	3.095664	-1.434131	1.719275
H	1.942249	2.741736	-1.281084
H	1.506241	-3.045089	-0.204175
H	0.940629	-2.148435	-1.612419
H	2.647987	-2.565318	-1.454020
H	2.206264	3.652167	1.018032
H	3.940915	3.335617	0.958583
H	3.221294	4.519514	-0.123493
H	4.955417	2.203632	-1.173661
H	4.133385	3.390145	-2.171331
H	3.875151	1.677492	-2.464512
H	-1.472977	0.733656	1.119269
H	-1.381505	-0.859510	1.850921
H	-1.859975	-1.446947	-1.603928
H	-6.080105	-0.685665	0.820220
H	-3.501416	1.087329	2.293779
H	-4.968933	0.189994	2.662801
H	-3.392771	-0.519262	2.988334
H	-3.990346	-2.056888	-2.649710
H	-6.122162	-1.677263	-1.436786

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	1.427942
O1	C4	1.425269
O2	C13	1.401433
O2	C5	1.408629
C3	C9	1.522502
C3	C7	1.540751
C3	C6	1.541618
C4	C10	1.507067
C4	C8	1.540729
C4	C5	1.540858
C5	C6	1.542613
C5	H21	1.097817
C6	H23	1.089629
C6	H22	1.093693
C7	H24	1.089938
C7	H25	1.090763
C7	C8	1.539751
C8	H26	1.091537
C8	H27	1.090628
C9	C11	1.525838
C9	C12	1.525728
C9	H28	1.096877
C10	H29	1.090868
C10	H31	1.090697
C10	H30	1.089698
C11	H34	1.091419
C11	H32	1.091109
C11	H33	1.092191
C12	H36	1.091220
C12	H35	1.091891
C12	H37	1.090053
C13	H38	1.100474
C13	C14	1.504109
C13	H39	1.101190
C14	C16	1.390225
C14	C15	1.403706
C15	C18	1.500865
C15	C17	1.390696
C16	C19	1.389845
C16	H40	1.081306
C17	H41	1.083988
C17	C20	1.388698
C18	H42	1.092430
C18	H43	1.089219
C18	H44	1.092579
C19	H45	1.082670
C19	C20	1.384529
C20	H46	1.082723

Solvation input


CPCM Dielectric	-0.02074781Eh
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	-852.12423570	Eh
Nuclear Repulsion	1620.17558054	Eh
Electronic Energy	-2472.29981623	Eh
One Electron Energy	-4374.78888484	Eh
Two Electron Energy	1902.48906861	Eh
Potential Energy	-1700.15969705	Eh
Kinetic Energy	848.03546135	Eh
Virial Ratio	2.00482147
Dispersion correction	-0.021914037	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.95861	-13.68924	0.26937
y	8.80242	-8.39795	0.40447
z	5.21769	-3.48456	1.73313
μ [Debye]			4.57515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.1242357	Eh
Final Single Point Energy	-852.14614973
CPCM Dielectric	-0.02074781	Eh
Nuclear Repulsion	1620.17558054	Eh
Dispersion correction	-0.021914037	Eh

Report data

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