cinmethylin_CONF31_octanol

Title:	cinmethylin_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375195
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_CONF31_octanol
O	2.538021	-0.036448	-0.758686
O	-0.365492	-0.312291	-1.222873
C	2.411253	1.031130	0.179687
C	1.673386	-0.977122	-0.128887
C	0.354723	-0.187888	-0.017542
C	0.884554	1.239321	0.231682
C	2.830167	0.348410	1.495142
C	2.267398	-1.069754	1.290203
C	3.254684	2.228830	-0.233234
C	1.621702	-2.281141	-0.882665
C	2.989692	2.689691	-1.663378
C	3.060497	3.383677	0.744308
C	-1.628949	0.318221	-1.232371
C	-2.597956	-0.240282	-0.222159
C	-3.080944	-1.554227	-0.320988
C	-3.011043	0.563191	0.835430
C	-3.966036	-2.012443	0.651190
C	-2.677556	-2.460510	-1.447289
C	-3.895121	0.094750	1.797589
C	-4.371640	-1.202633	1.704022
H	-0.245983	-0.559447	0.820260
H	0.553453	1.917808	-0.557742
H	0.551434	1.658173	1.181330
H	2.425466	0.849134	2.374519
H	3.917991	0.338172	1.593948
H	3.057383	-1.822276	1.317833
H	1.522214	-1.356413	2.033351
H	4.303054	1.912252	-0.173545
H	0.948075	-2.977879	-0.381941
H	1.277128	-2.157740	-1.908813
H	2.609000	-2.744937	-0.911788
H	3.675767	3.495750	-1.929697
H	3.133430	1.890479	-2.390228
H	1.976640	3.077462	-1.789043
H	3.286974	3.098847	1.773097
H	2.035613	3.760595	0.721149
H	3.716737	4.217054	0.488187
H	-2.014660	0.187164	-2.246695
H	-1.531663	1.399635	-1.073597
H	-2.632719	1.577020	0.904952
H	-4.349131	-3.023960	0.580944
H	-2.867730	-2.004327	-2.421496
H	-1.615732	-2.706504	-1.416301
H	-3.231606	-3.397895	-1.410985
H	-4.203888	0.737460	2.612146
H	-5.060119	-1.587164	2.445978

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	1.427003
O1	C4	1.424468
O2	C5	1.409613
O2	C13	1.412076
C3	C9	1.521961
C3	C7	1.540136
C3	C6	1.541706
C4	C8	1.541184
C4	C10	1.507089
C4	C5	1.540831
C5	C6	1.542647
C5	H21	1.095817
C6	H23	1.090063
C6	H22	1.092320
C7	C8	1.539447
C7	H25	1.092350
C7	H24	1.089868
C8	H27	1.090753
C8	H26	1.091389
C9	H28	1.096752
C9	C11	1.525754
C9	C12	1.525440
C10	H29	1.090844
C10	H30	1.089467
C10	H31	1.091198
C11	H33	1.089822
C11	H34	1.091986
C11	H32	1.091492
C12	H35	1.091250
C12	H36	1.092241
C12	H37	1.091222
C13	C14	1.507126
C13	H39	1.097329
C13	H38	1.093070
C14	C16	1.390936
C14	C15	1.403387
C15	C17	1.392293
C15	C18	1.500875
C16	H40	1.084348
C16	C19	1.388085
C17	H41	1.083911
C17	C20	1.388799
C18	H43	1.090387
C18	H42	1.092405
C18	H44	1.089486
C19	H45	1.082551
C19	C20	1.385290
C20	H46	1.082759

Solvation input


CPCM Dielectric	-0.01944549Eh
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	-852.12307803	Eh
Nuclear Repulsion	1668.21411181	Eh
Electronic Energy	-2520.33718985	Eh
One Electron Energy	-4470.89194738	Eh
Two Electron Energy	1950.55475753	Eh
Potential Energy	-1700.17606335	Eh
Kinetic Energy	848.05298532	Eh
Virial Ratio	2.00479934
Dispersion correction	-0.024060470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.62185	-11.16473	-0.54287
y	5.48914	-5.21114	0.27800
z	0.01979	1.08854	1.10834
μ [Debye]			3.21555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12307803	Eh
Final Single Point Energy	-852.1471385
CPCM Dielectric	-0.01944549	Eh
Nuclear Repulsion	1668.21411181	Eh
Dispersion correction	-0.024060470	Eh

Report data

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