metrafenone_CONF46_water

Title:	metrafenone_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396752
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_CONF46_water
Br	3.636049	-1.195875	1.581805
O	-0.779414	-0.549452	-1.550394
O	-2.909789	-2.170488	-0.829652
O	-4.602082	-1.394862	1.017989
O	1.014869	2.103308	-2.691184
O	-0.362027	3.158743	-0.432112
C	-1.478947	1.124789	0.006716
C	-2.417046	1.562546	0.954566
C	1.022991	1.259936	-0.517818
C	-0.296266	1.949033	-0.333377
C	-1.649972	-0.132716	-0.595378
C	1.592054	0.523109	0.522616
C	-2.705620	-0.961478	-0.247871
C	-3.471800	0.724367	1.297149
C	-3.621694	-0.531185	0.720358
C	1.662182	1.383645	-1.758341
C	-2.318762	2.881715	1.666117
C	2.807304	-0.119128	0.262540
C	2.873878	0.744365	-1.977819
C	0.928685	0.435024	1.866582
C	3.438461	-0.010360	-0.962529
C	-1.240511	-0.371020	-2.888130
C	-1.901052	-3.161216	-0.636441
C	-5.564130	-1.020332	1.990754
C	1.592976	2.226044	-3.978648
H	-4.169994	1.064160	2.050243
H	-3.003135	2.900594	2.512472
H	-1.316577	3.073802	2.050150
H	-2.582281	3.715302	1.015679
H	3.389833	0.810831	-2.925235
H	0.227251	1.247421	2.037601
H	0.382587	-0.503259	1.982375
H	1.658036	0.487754	2.673277
H	4.379596	-0.510117	-1.148486
H	-1.544440	0.661921	-3.069981
H	-2.078793	-1.030342	-3.121473
H	-0.409961	-0.617456	-3.546425
H	-2.403326	-4.125364	-0.567021
H	-1.341705	-2.995345	0.285791
H	-1.204073	-3.194273	-1.474463
H	-6.252679	-1.857149	2.076092
H	-6.123466	-0.132666	1.687936
H	-5.106089	-0.840876	2.965835
H	2.559098	2.734490	-3.941448
H	0.904160	2.827675	-4.566229
H	1.716734	1.255925	-4.465385

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	1.893849
O2	C22	1.426179
O2	C11	1.357791
O3	C13	1.357151
O3	C23	1.427033
O4	C15	1.340031
O4	C24	1.418478
O5	C16	1.344294
O5	C25	1.416628
O6	C10	1.215513
C7	C11	1.404666
C7	C8	1.403596
C7	C10	1.481140
C8	C14	1.390113
C8	C17	1.502056
C9	C16	1.400988
C9	C10	1.499771
C9	C12	1.396155
C11	C13	1.386362
C12	C18	1.398907
C12	C20	1.501353
C13	C15	1.400647
C14	H26	1.081705
C14	C15	1.389808
C16	C19	1.387464
C17	H27	1.088595
C17	H28	1.090300
C17	H29	1.089669
C18	C21	1.382383
C19	H30	1.080844
C19	C21	1.385344
C20	H32	1.091790
C20	H33	1.088802
C20	H31	1.086851
C21	H34	1.081699
C22	H35	1.091975
C22	H36	1.091729
C22	H37	1.088070
C23	H40	1.090483
C23	H39	1.091281
C23	H38	1.089348
C24	H43	1.092149
C24	H41	1.087035
C24	H42	1.092019
C25	H44	1.092379
C25	H46	1.092410
C25	H45	1.087050

Solvation input


CPCM Dielectric	-0.04090731Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3687.05787429	Eh
Nuclear Repulsion	2819.25485643	Eh
Electronic Energy	-6506.31273072	Eh
One Electron Energy	-10711.59432240	Eh
Two Electron Energy	4205.28159168	Eh
Potential Energy	-7365.70807568	Eh
Kinetic Energy	3678.65020139	Eh
Virial Ratio	2.00228553
Dispersion correction	-0.027066509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.24189	54.50234	-0.73954
y	15.01736	-15.88153	-0.86417
z	-21.56684	21.21293	-0.35392
μ [Debye]			3.02781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3687.05787429	Eh
Final Single Point Energy	-3687.0849408
CPCM Dielectric	-0.04090731	Eh
Nuclear Repulsion	2819.25485643	Eh
Dispersion correction	-0.027066509	Eh

Report data

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