cinmethylin_CONF219_octanol

Title:	cinmethylin_CONF219_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375203
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_CONF219_octanol
O	2.083424	0.785161	-0.984331
O	-0.407048	-0.497382	0.073409
C	2.683121	0.934566	0.302855
C	1.794130	-0.609746	-0.926192
C	0.952075	-0.727938	0.358339
C	1.581735	0.379652	1.229851
C	3.804764	-0.124652	0.273897
C	3.171317	-1.217074	-0.605377
C	3.131780	2.373483	0.548732
C	1.158325	-1.101136	-2.200168
C	4.086147	2.884382	-0.531225
C	1.968670	3.353087	0.693655
C	-1.267961	-0.856766	1.133051
C	-2.691649	-0.692917	0.684860
C	-3.272443	-1.591543	-0.223134
C	-3.441723	0.372114	1.170964
C	-4.592322	-1.382149	-0.613053
C	-2.516537	-2.772524	-0.757294
C	-4.759562	0.565496	0.778948
C	-5.334336	-0.316434	-0.121511
H	1.066475	-1.725008	0.803101
H	0.828459	1.137015	1.452485
H	1.977738	0.019233	2.179520
H	4.057371	-0.467927	1.277409
H	4.720119	0.260104	-0.174886
H	3.738146	-1.366262	-1.526225
H	3.093623	-2.187195	-0.113305
H	3.677997	2.357468	1.499184
H	1.845841	-0.988069	-3.040261
H	0.918528	-2.162028	-2.116204
H	0.240129	-0.566338	-2.441345
H	4.472151	3.866514	-0.253180
H	4.949798	2.236492	-0.680384
H	3.583625	2.995839	-1.493659
H	1.312011	3.332854	-0.178359
H	2.346131	4.372445	0.793121
H	1.358550	3.156946	1.575298
H	-1.087906	-0.233436	2.018649
H	-1.077830	-1.895370	1.439411
H	-2.985974	1.061298	1.872688
H	-5.051167	-2.071242	-1.312460
H	-3.126226	-3.342130	-1.457752
H	-1.605777	-2.476426	-1.277485
H	-2.217625	-3.453366	0.043122
H	-5.327776	1.398460	1.172546
H	-6.360226	-0.181793	-0.440513

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	1.427868
O1	C4	1.425776
O2	C5	1.407678
O2	C13	1.411796
C3	C9	1.527165
C3	C6	1.542823
C3	C7	1.543005
C4	C10	1.506229
C4	C8	1.538965
C4	C5	1.540469
C5	H21	1.097747
C5	C6	1.543619
C6	H23	1.090225
C6	H22	1.091141
C7	H25	1.089641
C7	H24	1.090268
C7	C8	1.538754
C8	H26	1.091565
C8	H27	1.090553
C9	H28	1.096343
C9	C12	1.527564
C9	C11	1.529098
C10	H29	1.091430
C10	H30	1.090892
C10	H31	1.089614
C11	H32	1.091280
C11	H33	1.089910
C11	H34	1.091435
C12	H36	1.091541
C12	H37	1.089960
C12	H35	1.091796
C13	H39	1.099411
C13	H38	1.097836
C13	C14	1.501536
C14	C16	1.390395
C14	C15	1.403319
C15	C17	1.392107
C15	C18	1.500479
C16	C19	1.388443
C16	H40	1.084020
C17	H41	1.083770
C17	C20	1.388505
C18	H43	1.089842
C18	H42	1.089410
C18	H44	1.092502
C19	H45	1.082412
C19	C20	1.385277
C20	H46	1.082747

Solvation input


CPCM Dielectric	-0.02156986Eh
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	-852.12137166	Eh
Nuclear Repulsion	1638.18664253	Eh
Electronic Energy	-2490.30801418	Eh
One Electron Energy	-4411.13340062	Eh
Two Electron Energy	1920.82538644	Eh
Potential Energy	-1700.16881458	Eh
Kinetic Energy	848.04744292	Eh
Virial Ratio	2.00480389
Dispersion correction	-0.022710172	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.44744	-13.87294	0.57450
y	2.77279	-3.73854	-0.96575
z	-0.31816	1.47208	1.15392
μ [Debye]			4.09400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12137166	Eh
Final Single Point Energy	-852.14408183
CPCM Dielectric	-0.02156986	Eh
Nuclear Repulsion	1638.18664253	Eh
Dispersion correction	-0.022710172	Eh

Report data

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