metrafenone_CONF17_octanol

Title:	metrafenone_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396764
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_CONF17_octanol
Br	3.793263	-0.982271	1.450073
O	-0.924290	-0.648420	-1.462944
O	-2.937506	-2.349110	-0.595479
O	-4.637565	-1.533972	1.266806
O	0.648873	1.879237	-2.780603
O	-0.526951	3.048671	-0.415268
C	-1.591112	1.003028	0.090353
C	-2.513479	1.456085	1.048480
C	0.882475	1.180289	-0.574440
C	-0.442735	1.841956	-0.321773
C	-1.750901	-0.278900	-0.462997
C	1.571068	0.539991	0.454449
C	-2.781314	-1.113452	-0.053345
C	-3.529596	0.604816	1.465636
C	-3.675919	-0.669310	0.926749
C	1.414173	1.260400	-1.868656
C	-2.428850	2.805761	1.703681
C	2.804581	-0.042098	0.136398
C	2.646043	0.685765	-2.146100
C	1.021192	0.484781	1.849722
C	3.335390	0.031289	-1.136383
C	-0.164411	-1.845406	-1.323418
C	-3.745459	-2.376709	-1.766294
C	-5.598440	-1.144339	2.232283
C	1.130496	2.007023	-4.104258
H	-4.214678	0.957200	2.225055
H	-1.424202	3.034684	2.060803
H	-2.719441	3.607167	1.025236
H	-3.097603	2.846104	2.562376
H	3.083257	0.722191	-3.134188
H	0.200258	1.179763	2.004712
H	0.654249	-0.513120	2.098292
H	1.783895	0.741314	2.584951
H	4.291274	-0.420219	-1.367493
H	-0.635281	-2.680732	-1.842546
H	-0.009137	-2.116820	-0.278099
H	0.807067	-1.660069	-1.781771
H	-3.786002	-3.411110	-2.103337
H	-3.324995	-1.764846	-2.567430
H	-4.763702	-2.036001	-1.564498
H	-5.140569	-0.937252	3.202643
H	-6.279263	-1.985419	2.340507
H	-6.169522	-0.270070	1.910524
H	1.276147	1.035001	-4.582447
H	2.065611	2.571327	-4.146008
H	0.369202	2.554978	-4.654912

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	1.893980
O2	C11	1.348972
O2	C22	1.424661
O3	C13	1.358365
O3	C23	1.422799
O4	C15	1.337177
O4	C24	1.416771
O5	C16	1.341749
O5	C25	1.414338
O6	C10	1.213258
C7	C11	1.405371
C7	C8	1.405001
C7	C10	1.480682
C8	C14	1.389666
C8	C17	1.502689
C9	C16	1.401469
C9	C10	1.502606
C9	C12	1.393827
C11	C13	1.387819
C12	C18	1.400549
C12	C20	1.500733
C13	C15	1.399344
C14	C15	1.391117
C14	H26	1.081771
C16	C19	1.387330
C17	H29	1.089135
C17	H27	1.090532
C17	H28	1.089487
C18	C21	1.380983
C19	H30	1.081111
C19	C21	1.386747
C20	H32	1.091898
C20	H33	1.089994
C20	H31	1.086717
C21	H34	1.082121
C22	H36	1.091085
C22	H37	1.090049
C22	H35	1.090404
C23	H39	1.092239
C23	H40	1.092530
C23	H38	1.088681
C24	H41	1.092762
C24	H42	1.087496
C24	H43	1.092708
C25	H45	1.092988
C25	H44	1.093026
C25	H46	1.087678

Solvation input


CPCM Dielectric	-0.03238644Eh
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	-3687.06809111	Eh
Nuclear Repulsion	2817.57068452	Eh
Electronic Energy	-6504.63877563	Eh
One Electron Energy	-10707.86121689	Eh
Two Electron Energy	4203.22244127	Eh
Potential Energy	-7365.72526389	Eh
Kinetic Energy	3678.65717279	Eh
Virial Ratio	2.00228641
Dispersion correction	-0.027392329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-60.21056	59.02711	-1.18345
y	10.32211	-11.38130	-1.05919
z	-19.15318	18.78928	-0.36390
μ [Debye]			4.14155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3687.06809111	Eh
Final Single Point Energy	-3687.09548344
CPCM Dielectric	-0.03238644	Eh
Nuclear Repulsion	2817.57068452	Eh
Dispersion correction	-0.027392329	Eh

Report data

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