cinmethylin_CONF110_octanol

Title:	cinmethylin_CONF110_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375233
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_CONF110_octanol
O	1.915242	0.241305	-0.923675
O	0.028855	-1.850026	-0.218016
C	1.833358	0.951932	0.313034
C	2.271646	-1.039646	-0.408752
C	1.097502	-1.327962	0.542623
C	0.850673	0.079855	1.124758
C	3.235139	0.726316	0.901332
C	3.505771	-0.723381	0.459433
C	1.380234	2.387640	0.091870
C	2.513983	-2.038199	-1.511028
C	1.299250	3.135061	1.419215
C	2.253936	3.150032	-0.898753
C	-1.216273	-1.937529	0.422785
C	-2.214527	-0.925354	-0.086414
C	-3.476498	-0.842419	0.519609
C	-1.914222	-0.092992	-1.159180
C	-4.395316	0.084583	0.036981
C	-3.833017	-1.728967	1.676086
C	-2.843240	0.825455	-1.631002
C	-4.088214	0.917652	-1.030532
H	1.378311	-2.050295	1.319196
H	-0.178345	0.410900	0.970835
H	1.044112	0.121294	2.196808
H	3.259244	0.857839	1.983024
H	3.965008	1.414195	0.471103
H	4.416809	-0.799294	-0.136352
H	3.608518	-1.418239	1.294415
H	0.366567	2.337223	-0.324530
H	1.651604	-2.156224	-2.166125
H	3.364390	-1.732889	-2.123682
H	2.751003	-3.015375	-1.087414
H	0.900160	4.139506	1.268448
H	0.647859	2.634301	2.137621
H	2.283411	3.243918	1.880536
H	3.268629	3.295371	-0.522449
H	1.835156	4.141923	-1.080753
H	2.324415	2.648038	-1.864040
H	-1.114449	-1.847911	1.512055
H	-1.612449	-2.945698	0.246794
H	-0.941337	-0.144983	-1.629502
H	-5.369425	0.154769	0.507294
H	-3.186009	-1.551311	2.538793
H	-4.859958	-1.561229	1.998534
H	-3.736797	-2.787706	1.424273
H	-2.588125	1.467855	-2.464518
H	-4.818547	1.632595	-1.387831

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	1.425835
O1	C3	1.428686
O2	C13	1.403077
O2	C5	1.411782
C3	C7	1.536876
C3	C9	1.521674
C3	C6	1.544372
C4	C8	1.541698
C4	C5	1.538459
C4	C10	1.506933
C5	H21	1.097125
C5	C6	1.543293
C6	H23	1.090150
C6	H22	1.091861
C7	H24	1.089925
C7	H25	1.091322
C7	C8	1.539525
C8	H26	1.091198
C8	H27	1.091137
C9	C12	1.525100
C9	C11	1.525464
C9	H28	1.097019
C10	H30	1.091674
C10	H31	1.091100
C10	H29	1.089394
C11	H34	1.092355
C11	H33	1.091411
C11	H32	1.091290
C12	H35	1.091939
C12	H37	1.090295
C12	H36	1.091947
C13	C14	1.510064
C13	H39	1.097421
C13	H38	1.097683
C14	C16	1.390624
C14	C15	1.402395
C15	C18	1.500171
C15	C17	1.391578
C16	C19	1.388969
C16	H40	1.081855
C17	H41	1.083978
C17	C20	1.388488
C18	H44	1.092518
C18	H43	1.089365
C18	H42	1.092906
C19	H45	1.082825
C19	C20	1.385289
C20	H46	1.082678

Solvation input


CPCM Dielectric	-0.01913149Eh
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	-852.12047654	Eh
Nuclear Repulsion	1682.18370373	Eh
Electronic Energy	-2534.30418027	Eh
One Electron Energy	-4499.01519321	Eh
Two Electron Energy	1964.71101294	Eh
Potential Energy	-1700.16443167	Eh
Kinetic Energy	848.04395513	Eh
Virial Ratio	2.00480697
Dispersion correction	-0.024237408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.60581	-8.45645	0.14936
y	6.05962	-6.27713	-0.21751
z	6.68023	-4.99320	1.68703
μ [Debye]			4.34023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12047654	Eh
Final Single Point Energy	-852.14471395
CPCM Dielectric	-0.01913149	Eh
Nuclear Repulsion	1682.18370373	Eh
Dispersion correction	-0.024237408	Eh

Report data

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