metrafenone_CONF11_octanol

Title:	metrafenone_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396766
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H21BrO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
metrafenone_CONF11_octanol
Br	4.890518	-0.405089	0.197839
O	-0.600419	-1.428133	0.208550
O	-3.065967	-2.502334	-0.151668
O	-5.244894	-0.981667	0.028375
O	-0.453411	1.483063	-1.754184
O	0.036160	2.125635	1.778350
C	-1.532283	0.716667	0.731249
C	-2.677347	1.518198	0.859019
C	0.937184	0.871684	0.013334
C	-0.178880	1.291901	0.921335
C	-1.684993	-0.630498	0.369309
C	2.164281	0.440396	0.529281
C	-2.937748	-1.185398	0.156647
C	-3.928955	0.958050	0.624310
C	-4.075315	-0.379250	0.273030
C	0.741692	1.008639	-1.369286
C	-2.626598	2.983332	1.190028
C	3.176039	0.145059	-0.390832
C	1.762393	0.686734	-2.252632
C	2.396055	0.262028	2.001780
C	2.979323	0.254935	-1.754826
C	-0.222652	-2.169956	1.361161
C	-3.005740	-2.785788	-1.544581
C	-6.435209	-0.218844	0.106886
C	-0.734133	1.603950	-3.134868
H	-4.797812	1.597563	0.706634
H	-3.594150	3.443530	0.993048
H	-2.390413	3.158763	2.239237
H	-1.884208	3.516605	0.596170
H	1.639249	0.775109	-3.322914
H	1.480114	0.292541	2.582475
H	2.870259	-0.696918	2.208878
H	3.054447	1.039086	2.394979
H	3.771289	0.012993	-2.451041
H	0.671387	-2.733098	1.099444
H	-1.001897	-2.872265	1.667333
H	0.006892	-1.515678	2.205841
H	-3.820798	-2.307500	-2.094006
H	-3.099277	-3.865098	-1.655758
H	-2.055775	-2.470726	-1.983454
H	-6.598784	0.181247	1.110575
H	-7.249720	-0.898038	-0.134530
H	-6.440812	0.603961	-0.612406
H	-0.675133	0.641587	-3.649612
H	-0.067039	2.316238	-3.626930
H	-1.754003	1.975250	-3.206585

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C18	1.894369
O2	C22	1.421802
O2	C11	1.355863
O3	C23	1.422737
O3	C13	1.358609
O4	C24	1.415949
O4	C15	1.338162
O5	C25	1.414110
O5	C16	1.342198
O6	C10	1.214837
C7	C8	1.403549
C7	C11	1.403273
C7	C10	1.482810
C8	C17	1.502917
C8	C14	1.391178
C9	C12	1.399278
C9	C16	1.403072
C9	C10	1.498882
C11	C13	1.386555
C12	C18	1.399102
C12	C20	1.501262
C13	C15	1.399099
C14	H26	1.081973
C14	C15	1.390392
C16	C19	1.387715
C17	H28	1.089678
C17	H27	1.089376
C17	H29	1.090041
C18	C21	1.382479
C19	H30	1.080962
C19	C21	1.383900
C20	H31	1.084936
C20	H32	1.089650
C20	H33	1.091744
C21	H34	1.081879
C22	H35	1.088545
C22	H37	1.092819
C22	H36	1.092795
C23	H40	1.092844
C23	H38	1.093136
C23	H39	1.089045
C24	H43	1.092895
C24	H41	1.092804
C24	H42	1.087665
C25	H45	1.092929
C25	H44	1.092971
C25	H46	1.087723

Solvation input


CPCM Dielectric	-0.03094617Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3687.06803748	Eh
Nuclear Repulsion	2801.15655456	Eh
Electronic Energy	-6488.22459204	Eh
One Electron Energy	-10675.23723084	Eh
Two Electron Energy	4187.01263880	Eh
Potential Energy	-7365.72504422	Eh
Kinetic Energy	3678.65700674	Eh
Virial Ratio	2.00228644
Dispersion correction	-0.026620397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-75.98355	73.91289	-2.07067
y	5.45503	-5.54057	-0.08554
z	-6.38239	4.46950	-1.91289
μ [Debye]			7.16864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3687.06803748	Eh
Final Single Point Energy	-3687.09465788
CPCM Dielectric	-0.03094617	Eh
Nuclear Repulsion	2801.15655456	Eh
Dispersion correction	-0.026620397	Eh

Report data

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