metrafenone_CONF2_octanol

Title:	metrafenone_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396763
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_CONF2_octanol
Br	4.623601	-0.891936	0.237317
O	-0.612803	-1.391311	0.635013
O	-3.067050	-2.516090	-0.063709
O	-5.216231	-0.970987	-0.237214
O	-0.380128	1.824489	-1.642939
O	-0.035961	2.156825	1.831238
C	-1.588916	0.750643	0.736291
C	-2.727837	1.565717	0.702526
C	0.876221	0.886204	0.074302
C	-0.242102	1.321714	0.975887
C	-1.713544	-0.622520	0.484600
C	2.021197	0.263323	0.574390
C	-2.944039	-1.183019	0.170495
C	-3.951767	1.001627	0.360032
C	-4.072020	-0.358138	0.091784
C	0.746449	1.184379	-1.287725
C	-2.680476	3.044847	0.959862
C	3.026575	-0.055150	-0.343080
C	1.758725	0.841368	-2.174283
C	2.151666	-0.105386	2.022030
C	2.900015	0.223125	-1.692391
C	-0.181313	-2.195972	-0.457690
C	-3.316108	-3.293402	1.101294
C	-6.400038	-0.200125	-0.328699
C	-0.636477	2.058652	-3.013860
H	-4.817211	1.648391	0.304206
H	-3.622465	3.507930	0.669153
H	-2.519176	3.268406	2.014336
H	-1.886418	3.538414	0.398895
H	1.686785	1.054124	-3.231937
H	1.236052	0.049332	2.584306
H	2.417939	-1.156843	2.133435
H	2.933985	0.478204	2.510600
H	3.686980	-0.033893	-2.389036
H	-0.551571	-3.218445	-0.375416
H	0.907834	-2.220358	-0.422626
H	-0.486744	-1.781610	-1.419885
H	-3.380377	-4.333359	0.784414
H	-4.259000	-3.016316	1.580231
H	-2.511409	-3.201170	1.835195
H	-7.192612	-0.889859	-0.610097
H	-6.324070	0.575752	-1.094559
H	-6.661226	0.263047	0.626082
H	0.100704	2.731271	-3.459473
H	-1.614457	2.532352	-3.064176
H	-0.667978	1.128574	-3.587212

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	1.894086
O2	C22	1.423960
O2	C11	1.351035
O3	C13	1.359066
O3	C23	1.422489
O4	C15	1.339045
O4	C24	1.415626
O5	C25	1.414203
O5	C16	1.343538
O6	C10	1.213066
C7	C8	1.400938
C7	C11	1.401591
C7	C10	1.482375
C8	C17	1.502095
C8	C14	1.390505
C9	C12	1.396080
C9	C10	1.501057
C9	C16	1.400309
C11	C13	1.388142
C12	C18	1.397842
C12	C20	1.499543
C13	C15	1.399630
C14	H26	1.081857
C14	C15	1.391179
C16	C19	1.388648
C17	H29	1.090330
C17	H28	1.089914
C17	H27	1.089174
C18	C21	1.383508
C19	C21	1.384553
C19	H30	1.081237
C20	H32	1.090355
C20	H31	1.085560
C20	H33	1.091467
C21	H34	1.081983
C22	H36	1.089984
C22	H37	1.091239
C22	H35	1.090555
C23	H40	1.093004
C23	H39	1.093253
C23	H38	1.089061
C24	H43	1.092865
C24	H41	1.087700
C24	H42	1.092839
C25	H44	1.092897
C25	H45	1.087827
C25	H46	1.093055

Solvation input


CPCM Dielectric	-0.02972665Eh
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	-3687.06859913	Eh
Nuclear Repulsion	2813.31021974	Eh
Electronic Energy	-6500.37881887	Eh
One Electron Energy	-10699.32222519	Eh
Two Electron Energy	4198.94340632	Eh
Potential Energy	-7365.72733413	Eh
Kinetic Energy	3678.65873500	Eh
Virial Ratio	2.00228612
Dispersion correction	-0.027720461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-74.07820	71.97965	-2.09855
y	9.72718	-10.02085	-0.29367
z	-6.41874	4.45880	-1.95994
μ [Debye]			7.33674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3687.06859913	Eh
Final Single Point Energy	-3687.09631959
CPCM Dielectric	-0.02972665	Eh
Nuclear Repulsion	2813.31021974	Eh
Dispersion correction	-0.027720461	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License