Halfenprox_CONF168_water

Title:	Halfenprox_CONF168_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411972
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_CONF168_water
Br	3.058937	-2.811251	-0.782260
F	3.418746	-2.989542	1.870761
F	2.900753	-1.017035	1.209156
O	-3.499083	0.859210	-0.042451
O	1.366111	-2.613760	1.415219
O	0.645477	3.483666	0.989588
C	-3.516658	-1.243984	-1.205002
C	-4.247348	-0.316242	-0.225668
C	-2.178124	-1.628998	-0.584317
C	-3.337475	-0.549167	-2.558236
C	-4.418968	-2.461376	-1.421591
C	-1.044558	-0.834589	-0.744729
C	-2.052868	-2.750784	0.235211
C	-3.927555	1.668659	1.023602
C	0.157151	-1.112892	-0.106609
C	-0.858027	-3.065049	0.862187
C	0.239448	-2.239329	0.693535
C	-2.958836	2.807173	1.182227
C	-1.595157	2.593668	1.004622
C	-3.413262	4.077091	1.521892
C	-0.709672	3.653655	1.133261
C	-2.513444	5.121401	1.680594
C	-1.156958	4.922154	1.472334
C	2.615267	-2.315722	1.055833
C	1.152727	2.750656	-0.052316
C	0.521233	2.646621	-1.286430
C	2.386492	2.148327	0.160899
C	1.131417	1.920915	-2.300451
C	2.989916	1.439341	-0.867292
C	2.362784	1.312754	-2.099359
H	-5.246250	-0.082101	-0.621245
H	-4.392569	-0.837311	0.731379
H	-2.834080	-1.208137	-3.267574
H	-4.313965	-0.298361	-2.976430
H	-2.765043	0.375444	-2.505273
H	-3.925872	-3.213829	-2.038405
H	-5.331682	-2.158694	-1.936813
H	-4.722251	-2.937237	-0.488355
H	-1.071631	0.044594	-1.372757
H	-2.894683	-3.408392	0.401532
H	-4.937703	2.060687	0.848773
H	-3.974174	1.084523	1.953545
H	0.984645	-0.432354	-0.250630
H	-0.784622	-3.946500	1.486000
H	-1.221301	1.605928	0.764892
H	-4.473532	4.252233	1.655773
H	-2.872173	6.107150	1.945593
H	-0.453727	5.738960	1.572145
H	-0.432471	3.123970	-1.469811
H	2.872409	2.241707	1.123918
H	0.634333	1.837936	-3.258141
H	3.951860	0.974336	-0.697991
H	2.829250	0.747279	-2.894606

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	1.954732
F2	C24	1.328051
F3	C24	1.338506
O4	C14	1.405441
O4	C8	1.405403
O5	C17	1.389387
O5	C24	1.333558
O6	C25	1.371193
O6	C21	1.373305
C7	C8	1.534180
C7	C9	1.524847
C7	C10	1.531705
C7	C11	1.530724
C8	H31	1.099595
C8	H32	1.099337
C9	C13	1.394890
C9	C12	1.393481
C10	H33	1.091242
C10	H34	1.091477
C10	H35	1.088756
C11	H36	1.090774
C11	H37	1.090925
C11	H38	1.090575
C12	H39	1.080794
C12	C15	1.388796
C13	H40	1.081094
C13	C16	1.385463
C14	C18	1.503261
C14	H41	1.097566
C14	H42	1.099173
C15	C17	1.384147
C15	H43	1.081027
C16	C17	1.383730
C16	H44	1.082352
C18	C20	1.390887
C18	C19	1.391671
C19	H45	1.082991
C19	C21	1.387157
C20	C22	1.387603
C20	H46	1.082946
C21	C23	1.387128
C22	C23	1.386768
C22	H47	1.081948
C23	H48	1.082436
C25	C27	1.389402
C25	C26	1.390196
C26	C28	1.388241
C26	H49	1.082147
C27	H50	1.082701
C27	C29	1.387068
C28	C30	1.388007
C28	H51	1.082196
C29	H52	1.081771
C29	C30	1.388275
C30	H53	1.081559

Solvation input


CPCM Dielectric	-0.02486402Eh
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	-3928.09851272	Eh
Nuclear Repulsion	3589.67913371	Eh
Electronic Energy	-7517.77764643	Eh
One Electron Energy	-12576.88004887	Eh
Two Electron Energy	5059.10240244	Eh
Potential Energy	-7846.86247292	Eh
Kinetic Energy	3918.76396019	Eh
Virial Ratio	2.00238201
Dispersion correction	-0.032778758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-76.89760	74.47401	-2.42360
y	41.63770	-41.83989	-0.20219
z	-6.26793	5.78023	-0.48770
μ [Debye]			6.30476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09851272	Eh
Final Single Point Energy	-3928.13129148
CPCM Dielectric	-0.02486402	Eh
Nuclear Repulsion	3589.67913371	Eh
Dispersion correction	-0.032778758	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License