Halfenprox_CONF250_water

Title:	Halfenprox_CONF250_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418776
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_CONF250_water
Br	2.291154	-3.883889	-1.438744
F	3.423239	-2.217434	0.329200
F	3.954371	-1.788733	-1.705340
O	-3.633278	1.157194	0.526042
O	2.029988	-1.147948	-1.042156
O	0.535827	3.921683	-0.039736
C	-3.338971	-1.196322	0.896222
C	-4.184971	-0.106892	0.239057
C	-1.898759	-1.170461	0.394432
C	-3.960184	-2.544745	0.515595
C	-3.404567	-1.025225	2.418365
C	-1.543815	-0.609306	-0.832517
C	-0.880518	-1.768408	1.134948
C	-4.054688	2.193975	-0.327689
C	-0.235880	-0.629089	-1.288926
C	0.436506	-1.801291	0.698525
C	0.746605	-1.227205	-0.522017
C	-3.086378	3.337697	-0.212989
C	-1.719894	3.076913	-0.175659
C	-3.534870	4.652371	-0.166222
C	-0.820616	4.125124	-0.059469
C	-2.622424	5.695738	-0.084782
C	-1.261517	5.440745	-0.016461
C	2.937766	-2.114345	-0.915906
C	1.081412	2.860978	0.637794
C	2.273299	2.355954	0.134914
C	0.533426	2.344277	1.806852
C	2.923914	1.333046	0.809494
C	1.187246	1.309075	2.459841
C	2.381794	0.798754	1.969840
H	-4.246909	-0.265823	-0.845622
H	-5.212454	-0.181213	0.620218
H	-3.408035	-3.368210	0.970242
H	-4.994744	-2.607674	0.860257
H	-3.955106	-2.695961	-0.565292
H	-2.872694	-0.136177	2.758189
H	-2.984438	-1.882597	2.943850
H	-4.444856	-0.937413	2.736898
H	-2.282803	-0.142863	-1.469537
H	-1.097187	-2.225052	2.091155
H	-4.083767	1.842546	-1.368377
H	-5.069255	2.531414	-0.081541
H	0.015334	-0.181890	-2.241994
H	1.182519	-2.257754	1.332787
H	-1.359637	2.057642	-0.235920
H	-4.597019	4.862067	-0.189552
H	-2.974015	6.718413	-0.050665
H	-0.548884	6.251111	0.068579
H	2.692503	2.769372	-0.773716
H	-0.387126	2.738831	2.216694
H	3.854355	0.946526	0.414469
H	0.755062	0.904305	3.365640
H	2.883515	-0.007208	2.488348

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	1.955186
F2	C24	1.340373
F3	C24	1.327673
O4	C8	1.408772
O4	C14	1.407607
O5	C17	1.387047
O5	C24	1.331887
O6	C25	1.371789
O6	C21	1.371756
C7	C11	1.533133
C7	C10	1.532654
C7	C9	1.525343
C7	C8	1.527887
C8	H32	1.098421
C8	H31	1.098009
C9	C12	1.395093
C9	C13	1.393815
C10	H35	1.091425
C10	H34	1.092276
C10	H33	1.090719
C11	H36	1.090310
C11	H37	1.089830
C11	H38	1.091501
C12	H39	1.081419
C12	C15	1.385422
C13	C16	1.387840
C13	H40	1.081573
C14	C18	1.502957
C14	H41	1.098808
C14	H42	1.097178
C15	C17	1.382450
C15	H43	1.082328
C16	C17	1.384001
C16	H44	1.080362
C18	C20	1.389856
C18	C19	1.391647
C19	H45	1.082742
C19	C21	1.385982
C20	C22	1.388454
C20	H46	1.082902
C21	C23	1.388201
C22	C23	1.386275
C22	H47	1.081963
C23	H48	1.082484
C25	C27	1.390671
C25	C26	1.388716
C26	H49	1.082707
C26	C28	1.387335
C27	H50	1.082155
C27	C29	1.387631
C28	C30	1.387719
C28	H51	1.082203
C29	C30	1.388335
C29	H52	1.082171
C30	H53	1.081734

Solvation input


CPCM Dielectric	-0.02899972Eh
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	-3928.09866115	Eh
Nuclear Repulsion	3585.58712859	Eh
Electronic Energy	-7513.68578974	Eh
One Electron Energy	-12568.92657354	Eh
Two Electron Energy	5055.24078380	Eh
Potential Energy	-7846.88217042	Eh
Kinetic Energy	3918.78350927	Eh
Virial Ratio	2.00237705
Dispersion correction	-0.033908500	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-68.54679	66.22466	-2.32213
y	53.75092	-54.20548	-0.45456
z	29.19219	-29.04603	0.14616
μ [Debye]			6.02587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09866115	Eh
Final Single Point Energy	-3928.13256965
CPCM Dielectric	-0.02899972	Eh
Nuclear Repulsion	3585.58712859	Eh
Dispersion correction	-0.033908500	Eh

Report data

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