metrafenone_CONF46_octanol

Title:	metrafenone_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396759
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_octanol
Br	3.693107	-1.164294	1.585046
O	-0.775485	-0.533440	-1.552268
O	-2.907852	-2.151994	-0.852501
O	-4.618067	-1.379974	0.979950
O	0.992012	2.079141	-2.677669
O	-0.335263	3.159089	-0.378450
C	-1.469266	1.126728	0.019164
C	-2.411679	1.561049	0.964399
C	1.037761	1.255014	-0.501871
C	-0.279145	1.949822	-0.304903
C	-1.646670	-0.122682	-0.598586
C	1.625125	0.529709	0.534769
C	-2.708418	-0.950127	-0.263559
C	-3.476018	0.727300	1.289118
C	-3.630934	-0.522355	0.699875
C	1.658163	1.371555	-1.752526
C	-2.313256	2.874900	1.686192
C	2.839909	-0.110017	0.262790
C	2.871455	0.739532	-1.983136
C	0.983696	0.448229	1.889690
C	3.454502	-0.005371	-0.970392
C	-1.243802	-0.388689	-2.889556
C	-1.918385	-3.151285	-0.638043
C	-5.587779	-1.012682	1.943528
C	1.545534	2.205813	-3.972423
H	-4.179420	1.065494	2.038414
H	-3.005358	2.892579	2.527051
H	-1.314228	3.062775	2.081018
H	-2.566065	3.714380	1.038585
H	3.374946	0.802990	-2.937738
H	0.248607	1.232762	2.050286
H	0.480946	-0.509417	2.039919
H	1.721184	0.554954	2.684424
H	4.396822	-0.499987	-1.165544
H	-1.548759	0.639683	-3.098216
H	-2.083701	-1.052950	-3.105540
H	-0.417058	-0.653367	-3.546183
H	-2.429531	-4.113760	-0.606581
H	-1.393317	-3.010165	0.309759
H	-1.183960	-3.178188	-1.445850
H	-6.279715	-1.848912	2.013986
H	-6.144856	-0.121387	1.644117
H	-5.142737	-0.843573	2.927377
H	2.504598	2.729681	-3.955680
H	0.838072	2.795297	-4.551097
H	1.676052	1.237260	-4.461820

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	1.894151
O2	C22	1.424294
O2	C11	1.355432
O3	C13	1.353185
O3	C23	1.422540
O4	C15	1.337305
O4	C24	1.415531
O5	C16	1.341762
O5	C25	1.413796
O6	C10	1.212801
C7	C11	1.405031
C7	C8	1.403655
C7	C10	1.482866
C8	C14	1.390467
C8	C17	1.502290
C9	C16	1.400935
C9	C10	1.501931
C9	C12	1.394879
C11	C13	1.387162
C12	C18	1.399615
C12	C20	1.501293
C13	C15	1.400796
C14	H26	1.081940
C14	C15	1.390268
C16	C19	1.387340
C17	H27	1.089202
C17	H28	1.090524
C17	H29	1.089970
C18	C21	1.381815
C19	H30	1.081108
C19	C21	1.385812
C20	H32	1.091976
C20	H33	1.089441
C20	H31	1.087032
C21	H34	1.081987
C22	H35	1.092743
C22	H36	1.092393
C22	H37	1.088448
C23	H40	1.092088
C23	H39	1.092676
C23	H38	1.090238
C24	H43	1.092986
C24	H41	1.087667
C24	H42	1.092881
C25	H44	1.092942
C25	H46	1.092996
C25	H45	1.087593

Solvation input


CPCM Dielectric	-0.03266509Eh
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	-3687.06653224	Eh
Nuclear Repulsion	2816.90477483	Eh
Electronic Energy	-6503.97130707	Eh
One Electron Energy	-10706.64362098	Eh
Two Electron Energy	4202.67231391	Eh
Potential Energy	-7365.72498980	Eh
Kinetic Energy	3678.65845756	Eh
Virial Ratio	2.00228564
Dispersion correction	-0.026968812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.02711	55.19654	-0.83057
y	14.57327	-15.39252	-0.81925
z	-21.64048	21.21198	-0.42850
μ [Debye]			3.15903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3687.06653224	Eh
Final Single Point Energy	-3687.09350105
CPCM Dielectric	-0.03266509	Eh
Nuclear Repulsion	2816.90477483	Eh
Dispersion correction	-0.026968812	Eh

Report data

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