Halfenprox_CONF205_water

Title:	Halfenprox_CONF205_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418785
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H23BrF2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Halfenprox_CONF205_water
Br	2.186858	-3.743012	0.219019
F	2.378476	-2.999482	2.793140
F	2.607588	-1.374432	1.411592
O	-3.891391	1.357103	-0.273975
O	0.602294	-2.211152	1.904288
O	1.477998	3.367787	0.516987
C	-3.295261	-0.392873	-1.838313
C	-3.405465	1.114865	-1.578255
C	-2.249296	-0.957378	-0.885912
C	-2.854961	-0.578745	-3.295020
C	-4.662095	-1.055506	-1.672000
C	-0.913499	-0.583465	-1.031191
C	-2.563485	-1.786474	0.186615
C	-3.384781	2.528224	0.337015
C	0.071955	-0.984629	-0.145948
C	-1.589542	-2.219492	1.077250
C	-0.280902	-1.807868	0.911637
C	-2.016583	2.302569	0.927361
C	-0.903498	2.956873	0.415925
C	-1.859210	1.403016	1.981310
C	0.355870	2.705637	0.952298
C	-0.603061	1.168357	2.513655
C	0.515393	1.810062	1.996605
C	1.890288	-2.475594	1.675949
C	1.663571	3.595558	-0.822990
C	1.327917	2.655807	-1.790037
C	2.260752	4.795918	-1.182113
C	1.577258	2.936734	-3.125746
C	2.518244	5.057185	-2.520742
C	2.169411	4.136008	-3.499134
H	-2.422627	1.578286	-1.728082
H	-4.083626	1.562548	-2.317897
H	-1.921693	-0.063174	-3.523236
H	-2.719329	-1.635978	-3.526529
H	-3.615358	-0.186518	-3.972858
H	-5.085279	-0.930729	-0.675666
H	-4.606091	-2.126245	-1.877231
H	-5.368848	-0.624090	-2.383283
H	-0.618666	0.065176	-1.845734
H	-3.580291	-2.113792	0.354226
H	-3.361832	3.367823	-0.367450
H	-4.090904	2.791406	1.127303
H	1.077970	-0.620046	-0.293915
H	-1.857976	-2.859744	1.907862
H	-1.027992	3.664389	-0.395631
H	-2.720809	0.889013	2.389333
H	-0.483067	0.471094	3.332384
H	1.499383	1.621463	2.406652
H	0.880494	1.710082	-1.513714
H	2.525170	5.518059	-0.419872
H	1.308548	2.205244	-3.876864
H	2.986132	5.993249	-2.796364
H	2.361723	4.348115	-4.542375

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	C24	1.953701
F2	C24	1.326990
F3	C24	1.340508
O4	C14	1.414739
O4	C8	1.412781
O5	C24	1.334540
O5	C17	1.388535
O6	C25	1.371807
O6	C21	1.373721
C7	C10	1.533104
C7	C11	1.528063
C7	C9	1.523081
C7	C8	1.533965
C8	H31	1.096895
C8	H32	1.098814
C9	C12	1.394730
C9	C13	1.391556
C10	H35	1.091563
C10	H34	1.090749
C10	H33	1.090360
C11	H38	1.091578
C11	H37	1.091668
C11	H36	1.089649
C12	C15	1.384091
C12	H39	1.082193
C13	H40	1.081261
C13	C16	1.388993
C14	H42	1.091984
C14	C18	1.507115
C14	H41	1.096232
C15	C17	1.385899
C15	H43	1.080223
C16	H44	1.082541
C16	C17	1.381811
C18	C19	1.388754
C18	C20	1.394550
C19	C21	1.391698
C19	H45	1.083836
C20	H46	1.083067
C20	C22	1.384329
C21	C23	1.384947
C22	C23	1.389268
C22	H47	1.082077
C23	H48	1.082564
C25	C26	1.389595
C25	C27	1.387969
C26	C28	1.387519
C26	H49	1.082099
C27	H50	1.082782
C27	C29	1.387981
C28	C30	1.388640
C28	H51	1.082340
C29	H52	1.082175
C29	C30	1.388345
C30	H53	1.081816

Solvation input


CPCM Dielectric	-0.02903267Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
F	1.7300
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3928.09877282	Eh
Nuclear Repulsion	3596.88634014	Eh
Electronic Energy	-7524.98511296	Eh
One Electron Energy	-12590.68065658	Eh
Two Electron Energy	5065.69554363	Eh
Potential Energy	-7846.86607043	Eh
Kinetic Energy	3918.76729761	Eh
Virial Ratio	2.00238123
Dispersion correction	-0.034225824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-57.94408	56.83130	-1.11278
y	61.96736	-61.24560	0.72177
z	-28.52295	26.97247	-1.55049
μ [Debye]			5.18629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09877282	Eh
Final Single Point Energy	-3928.13299864
CPCM Dielectric	-0.02903267	Eh
Nuclear Repulsion	3596.88634014	Eh
Dispersion correction	-0.034225824	Eh

Report data

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