cinmethylin_CONF30_octanol

Title:	cinmethylin_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375196
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_CONF30_octanol
O	2.486099	0.037260	-0.724329
O	-0.406638	-0.450962	-1.272208
C	2.261755	1.206517	0.063042
C	1.622008	-0.856626	-0.028237
C	0.268219	-0.121336	-0.079626
C	0.729214	1.349892	-0.022744
C	2.602503	0.720906	1.484950
C	2.139167	-0.746019	1.418080
C	3.050649	2.390219	-0.478964
C	1.660351	-2.244547	-0.614291
C	2.806888	3.633298	0.370156
C	4.545308	2.109573	-0.601697
C	-1.700193	0.105943	-1.391060
C	-2.667584	-0.387372	-0.346223
C	-3.104300	-1.720756	-0.329047
C	-3.114605	0.492262	0.634200
C	-3.977174	-2.122485	0.678586
C	-2.666424	-2.705559	-1.373700
C	-3.986802	0.079904	1.632401
C	-4.416223	-1.237021	1.654416
H	-0.345899	-0.394209	0.785771
H	0.452969	1.876657	-0.940641
H	0.303681	1.900995	0.815693
H	2.085673	1.300024	2.250238
H	3.671615	0.790406	1.690687
H	2.973697	-1.433264	1.568303
H	1.375321	-0.998713	2.154389
H	2.665116	2.591951	-1.485854
H	2.659020	-2.673566	-0.518614
H	0.970671	-2.897932	-0.078281
H	1.387369	-2.259626	-1.669021
H	3.322856	4.495450	-0.056052
H	1.748190	3.890486	0.433591
H	3.179937	3.504152	1.388720
H	5.013548	1.951524	0.371958
H	5.049819	2.958896	-1.065465
H	4.752838	1.234637	-1.217940
H	-2.045685	-0.161063	-2.392908
H	-1.660987	1.201888	-1.354930
H	-2.771181	1.520764	0.614270
H	-4.322256	-3.149942	0.699499
H	-1.587367	-2.864389	-1.362843
H	-3.143341	-3.673977	-1.221991
H	-2.925754	-2.366852	-2.380405
H	-4.321518	0.780923	2.386435
H	-5.093087	-1.578858	2.427434

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	1.427391
O1	C4	1.424861
O2	C5	1.409375
O2	C13	1.413348
C3	C7	1.540698
C3	C9	1.522260
C3	C6	1.541622
C4	C10	1.507068
C4	C8	1.539974
C4	C5	1.541440
C5	C6	1.542810
C5	H21	1.095679
C6	H23	1.089848
C6	H22	1.093768
C7	H25	1.090944
C7	C8	1.539812
C7	H24	1.090026
C8	H27	1.090626
C8	H26	1.091473
C9	C11	1.525015
C9	H28	1.096886
C9	C12	1.525723
C10	H30	1.090815
C10	H29	1.091124
C10	H31	1.089588
C11	H34	1.092390
C11	H33	1.091335
C11	H32	1.091413
C12	H37	1.090109
C12	H36	1.091312
C12	H35	1.091894
C13	C14	1.506947
C13	H39	1.097241
C13	H38	1.092866
C14	C16	1.390976
C14	C15	1.403185
C15	C17	1.392343
C15	C18	1.500957
C16	H40	1.084506
C16	C19	1.388226
C17	H41	1.084060
C17	C20	1.388904
C18	H42	1.090738
C18	H44	1.093357
C18	H43	1.090091
C19	H45	1.082603
C19	C20	1.385344
C20	H46	1.082845

Solvation input


CPCM Dielectric	-0.01928682Eh
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	-852.12299277	Eh
Nuclear Repulsion	1661.34078170	Eh
Electronic Energy	-2513.46377448	Eh
One Electron Energy	-4457.11834170	Eh
Two Electron Energy	1943.65456723	Eh
Potential Energy	-1700.17071008	Eh
Kinetic Energy	848.04771731	Eh
Virial Ratio	2.00480548
Dispersion correction	-0.023867262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.65469	-13.31305	-0.65836
y	5.34572	-4.93231	0.41342
z	1.52184	-0.52098	1.00086
μ [Debye]			3.22123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12299277	Eh
Final Single Point Energy	-852.14686003
CPCM Dielectric	-0.01928682	Eh
Nuclear Repulsion	1661.3407817	Eh
Dispersion correction	-0.023867262	Eh

Report data

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