metrafenone_CONF47_octanol

Title:	metrafenone_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396758
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_CONF47_octanol
Br	3.653617	-1.193608	1.586772
O	-0.789535	-0.533932	-1.564756
O	-2.909742	-2.157893	-0.838753
O	-4.599332	-1.389157	1.013344
O	1.001015	2.068733	-2.692818
O	-0.335895	3.159323	-0.402571
C	-1.476644	1.131483	0.004054
C	-2.413248	1.567258	0.954272
C	1.029269	1.248166	-0.514915
C	-0.285057	1.950149	-0.325442
C	-1.654629	-0.121133	-0.605315
C	1.604421	0.518435	0.525983
C	-2.708567	-0.952312	-0.256213
C	-3.470218	0.730042	1.294330
C	-3.622468	-0.525057	0.715659
C	1.659631	1.361612	-1.760569
C	-2.311519	2.885486	1.668008
C	2.818782	-0.125523	0.262899
C	2.872388	0.725505	-1.981937
C	0.951051	0.436940	1.875334
C	3.444236	-0.022255	-0.964866
C	-1.268778	-0.382558	-2.897288
C	-1.897377	-3.145045	-0.651554
C	-5.555844	-1.025617	1.991878
C	1.588277	2.232512	-3.968513
H	-4.167830	1.069770	2.048317
H	-3.002444	2.910149	2.509223
H	-1.311418	3.071423	2.060959
H	-2.560670	3.722014	1.015560
H	3.383047	0.786474	-2.932856
H	1.683058	0.526341	2.677099
H	0.226951	1.231389	2.036212
H	0.432327	-0.514055	2.013284
H	4.385258	-0.522407	-1.151920
H	-0.453909	-0.663120	-3.562178
H	-1.556558	0.651018	-3.103405
H	-2.123329	-1.031169	-3.102437
H	-1.205123	-3.178283	-1.494123
H	-2.396887	-4.110809	-0.577245
H	-1.330673	-2.977361	0.266501
H	-6.124470	-0.139698	1.699222
H	-5.095188	-0.850424	2.967200
H	-6.240388	-1.866679	2.076760
H	0.890351	2.828062	-4.552546
H	1.743311	1.278416	-4.478279
H	2.539881	2.766816	-3.911934

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	1.894834
O2	C22	1.424159
O2	C11	1.356214
O3	C13	1.353976
O3	C23	1.426322
O4	C15	1.337740
O4	C24	1.415841
O5	C16	1.342715
O5	C25	1.413895
O6	C10	1.212697
C7	C11	1.404299
C7	C8	1.403582
C7	C10	1.482788
C8	C14	1.390595
C8	C17	1.502496
C9	C16	1.400671
C9	C10	1.502043
C9	C12	1.395269
C11	C13	1.386909
C12	C18	1.399488
C12	C20	1.501427
C13	C15	1.400820
C14	H26	1.081931
C14	C15	1.390437
C16	C19	1.387233
C17	H27	1.088866
C17	H28	1.090498
C17	H29	1.089745
C18	C21	1.381761
C19	H30	1.081081
C19	C21	1.385853
C20	H33	1.092015
C20	H31	1.089336
C20	H32	1.086900
C21	H34	1.081972
C22	H36	1.092511
C22	H37	1.092264
C22	H35	1.088488
C23	H38	1.090983
C23	H40	1.091832
C23	H39	1.089831
C24	H42	1.092771
C24	H43	1.087746
C24	H41	1.092628
C25	H46	1.092809
C25	H45	1.092793
C25	H44	1.087601

Solvation input


CPCM Dielectric	-0.03262088Eh
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	-3687.06647303	Eh
Nuclear Repulsion	2818.46965337	Eh
Electronic Energy	-6505.53612639	Eh
One Electron Energy	-10709.77783259	Eh
Two Electron Energy	4204.24170620	Eh
Potential Energy	-7365.72074185	Eh
Kinetic Energy	3678.65426883	Eh
Virial Ratio	2.00228676
Dispersion correction	-0.026994688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.42714	54.64181	-0.78533
y	15.01115	-15.80640	-0.79525
z	-21.62247	21.21115	-0.41132
μ [Debye]			3.02713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3687.06647303	Eh
Final Single Point Energy	-3687.09346771
CPCM Dielectric	-0.03262088	Eh
Nuclear Repulsion	2818.46965337	Eh
Dispersion correction	-0.026994688	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License