Halfenprox_CONF41_water

Title:	Halfenprox_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411936
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_CONF41_water
Br	1.768951	-1.354132	2.235382
F	3.093394	-1.574805	-0.084689
F	3.345501	-3.274392	1.199627
O	-3.981556	0.200924	0.640199
O	1.509638	-3.122059	0.110265
O	0.975950	3.385417	0.504527
C	-3.579765	-1.073379	-1.449655
C	-3.821692	0.280782	-0.762467
C	-2.223478	-1.632878	-1.043426
C	-3.598730	-0.815968	-2.961912
C	-4.728706	-2.021870	-1.115117
C	-2.083988	-2.809393	-0.313123
C	-1.056023	-0.945662	-1.383541
C	-2.825507	0.413291	1.425476
C	-0.836487	-3.274313	0.079548
C	0.200143	-1.397106	-1.014665
C	0.293337	-2.563171	-0.271618
C	-2.242539	1.791768	1.254688
C	-0.897651	1.941132	0.948928
C	-3.042539	2.925187	1.394204
C	-0.358714	3.211392	0.780578
C	-2.492160	4.186450	1.237750
C	-1.146926	4.340266	0.922748
C	2.448469	-2.410496	0.737567
C	1.549982	2.631301	-0.489823
C	2.855944	2.208422	-0.289157
C	0.883202	2.339090	-1.673582
C	3.501195	1.490317	-1.285551
C	1.538118	1.611126	-2.656933
C	2.846067	1.183842	-2.470207
H	-3.027867	0.986157	-1.035286
H	-4.754997	0.694313	-1.156716
H	-2.859646	-0.075196	-3.269102
H	-3.397980	-1.735077	-3.513904
H	-4.578376	-0.448084	-3.272445
H	-4.815679	-2.229824	-0.048757
H	-4.619888	-2.977120	-1.631545
H	-5.673074	-1.581138	-1.439546
H	-2.951045	-3.385980	-0.023560
H	-1.111514	-0.024462	-1.950194
H	-3.148418	0.276000	2.460165
H	-2.051967	-0.337020	1.234001
H	-0.748887	-4.186868	0.654775
H	1.072090	-0.836009	-1.322500
H	-0.272726	1.062265	0.835353
H	-4.094676	2.823408	1.629132
H	-3.114034	5.064830	1.350046
H	-0.719209	5.325316	0.786988
H	3.362645	2.442320	0.638276
H	-0.132841	2.674829	-1.837429
H	4.520180	1.163189	-1.127282
H	1.017978	1.380463	-3.577267
H	3.349820	0.617164	-3.241375

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	1.954763
F2	C24	1.338063
F3	C24	1.328338
O4	C8	1.414003
O4	C14	1.413580
O5	C24	1.334629
O5	C17	1.391969
O6	C21	1.373978
O6	C25	1.373658
C7	C10	1.534126
C7	C9	1.522359
C7	C11	1.526963
C7	C8	1.537696
C8	H31	1.096422
C8	H32	1.094303
C9	C13	1.396745
C9	C12	1.391757
C10	H35	1.091547
C10	H33	1.090575
C10	H34	1.090760
C11	H38	1.091481
C11	H36	1.089923
C11	H37	1.091349
C12	H39	1.080781
C12	C15	1.388020
C13	C16	1.384855
C13	H40	1.082952
C14	C18	1.506393
C14	H41	1.092567
C14	H42	1.094529
C15	H43	1.082274
C15	C17	1.380414
C16	H44	1.081612
C16	C17	1.385825
C18	C20	1.394311
C18	C19	1.387272
C19	C21	1.390092
C19	H45	1.084361
C20	H46	1.082840
C20	C22	1.384983
C21	C23	1.384141
C22	C23	1.390158
C22	H47	1.082076
C23	H48	1.082449
C25	C26	1.387310
C25	C27	1.389701
C26	H49	1.082398
C26	C28	1.387380
C27	C29	1.387741
C27	H50	1.082548
C28	C30	1.387995
C28	H51	1.081847
C29	C30	1.388585
C29	H52	1.082019
C30	H53	1.081476

Solvation input


CPCM Dielectric	-0.02490180Eh
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	-3928.09786887	Eh
Nuclear Repulsion	3691.15071728	Eh
Electronic Energy	-7619.24858615	Eh
One Electron Energy	-12778.60254718	Eh
Two Electron Energy	5159.35396103	Eh
Potential Energy	-7846.87756163	Eh
Kinetic Energy	3918.77969276	Eh
Virial Ratio	2.00237783
Dispersion correction	-0.035478864	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.21019	57.07217	-1.13802
y	24.37823	-24.32913	0.04910
z	-41.13051	39.95999	-1.17052
μ [Debye]			4.15148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09786887	Eh
Final Single Point Energy	-3928.13334773
CPCM Dielectric	-0.0249018	Eh
Nuclear Repulsion	3691.15071728	Eh
Dispersion correction	-0.035478864	Eh

Report data

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