cinmethylin_CONF72_octanol

Title:	cinmethylin_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375189
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_CONF72_octanol
O	2.691372	-0.367268	-0.271113
O	-0.182195	-0.958552	-0.921393
C	2.479304	1.034954	-0.114574
C	1.683041	-0.836258	0.619971
C	0.410100	-0.156138	0.077297
C	0.986149	1.167422	-0.470682
C	2.615722	1.216992	1.410313
C	2.046102	-0.113659	1.930444
C	3.471971	1.837736	-0.943445
C	1.662008	-2.340492	0.702911
C	3.477289	1.462102	-2.421501
C	3.229749	3.333526	-0.767199
C	-1.465690	-0.527030	-1.302902
C	-2.528852	-0.810850	-0.264741
C	-3.650245	0.019575	-0.137300
C	-2.409925	-1.929520	0.556088
C	-4.610549	-0.292542	0.823350
C	-3.836514	1.227021	-1.010877
C	-3.373209	-2.226908	1.508617
C	-4.478968	-1.401629	1.645975
H	-0.305325	0.013450	0.889756
H	0.845137	1.218094	-1.553188
H	0.522686	2.052236	-0.035012
H	2.072433	2.088346	1.775361
H	3.663960	1.342029	1.690745
H	2.797758	-0.683912	2.479042
H	1.185516	0.007211	2.589389
H	4.466836	1.612348	-0.540132
H	1.515057	-2.809863	-0.269372
H	2.596569	-2.715679	1.122547
H	0.854602	-2.668199	1.359206
H	4.247385	2.027938	-2.949014
H	3.689327	0.404422	-2.578915
H	2.525579	1.688610	-2.906538
H	3.993750	3.909864	-1.291477
H	3.260968	3.636340	0.280577
H	2.261371	3.635222	-1.172247
H	-1.707449	-1.059861	-2.227920
H	-1.456284	0.538699	-1.559510
H	-1.549078	-2.578947	0.454452
H	-5.476705	0.350359	0.929852
H	-3.852478	0.966628	-2.071063
H	-4.776234	1.730407	-0.785989
H	-3.035544	1.957275	-0.875042
H	-3.258836	-3.099678	2.139048
H	-5.237091	-1.618960	2.387807

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	1.426781
O1	C4	1.425031
O2	C13	1.406812
O2	C5	1.411405
C3	C6	1.540738
C3	C7	1.541761
C3	C9	1.522128
C4	C10	1.506666
C4	C8	1.539903
C4	C5	1.541894
C5	C6	1.543996
C5	H21	1.095757
C6	H23	1.089726
C6	H22	1.092827
C7	H25	1.092282
C7	C8	1.538062
C7	H24	1.089808
C8	H27	1.090608
C8	H26	1.091391
C9	H28	1.096913
C9	C12	1.525491
C9	C11	1.525050
C10	H30	1.090992
C10	H29	1.089604
C10	H31	1.090880
C11	H32	1.091553
C11	H34	1.091933
C11	H33	1.090150
C12	H36	1.091103
C12	H37	1.092172
C12	H35	1.091206
C13	C14	1.512827
C13	H38	1.094539
C13	H39	1.096227
C14	C16	1.392597
C14	C15	1.401203
C15	C17	1.393718
C15	C18	1.501918
C16	C19	1.386963
C16	H40	1.083117
C17	H41	1.083924
C17	C20	1.387119
C18	H43	1.089516
C18	H44	1.092371
C18	H42	1.091812
C19	H45	1.082706
C19	C20	1.386599
C20	H46	1.082727

Solvation input


CPCM Dielectric	-0.01966010Eh
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	-852.12220832	Eh
Nuclear Repulsion	1654.98242761	Eh
Electronic Energy	-2507.10463593	Eh
One Electron Energy	-4444.27789258	Eh
Two Electron Energy	1937.17325665	Eh
Potential Energy	-1700.16871694	Eh
Kinetic Energy	848.04650862	Eh
Virial Ratio	2.00480599
Dispersion correction	-0.023403017	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.40508	-10.13649	-0.73140
y	11.29250	-10.08848	1.20401
z	-2.59422	3.16467	0.57045
μ [Debye]			3.86321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12220832	Eh
Final Single Point Energy	-852.14561134
CPCM Dielectric	-0.0196601	Eh
Nuclear Repulsion	1654.98242761	Eh
Dispersion correction	-0.023403017	Eh

Report data

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