Halfenprox_CONF17_water

Title:	Halfenprox_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460392
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H23BrF2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Halfenprox_CONF17_water
Br	2.224331	-3.155375	1.050705
F	2.279000	-0.470872	1.235303
F	3.566019	-1.260278	-0.291275
O	-4.402820	1.049694	-0.834802
O	1.479160	-1.153771	-0.724596
O	0.646762	2.092132	-1.098482
C	-4.216222	-1.339533	-0.476629
C	-4.711201	0.005317	0.065451
C	-2.694147	-1.318955	-0.536447
C	-4.850895	-1.612674	-1.839937
C	-4.690136	-2.427176	0.494083
C	-1.950341	-1.222932	0.639099
C	-1.984729	-1.361547	-1.733567
C	-4.093307	2.284918	-0.218868
C	-0.565061	-1.165827	0.642058
C	-0.598732	-1.321447	-1.757199
C	0.103025	-1.224701	-0.570254
C	-2.683793	2.296586	0.309979
C	-1.623757	2.250189	-0.590391
C	-2.418218	2.290579	1.674024
C	-0.317040	2.189885	-0.132383
C	-1.106369	2.221473	2.124934
C	-0.047939	2.159067	1.232629
C	2.358126	-1.371767	0.248096
C	1.933283	2.516185	-0.897112
C	2.926994	1.790261	-1.540888
C	2.253702	3.649456	-0.159048
C	4.251410	2.183318	-1.420639
C	3.584859	4.024661	-0.039386
C	4.589091	3.294818	-0.660391
H	-5.798099	-0.044821	0.215803
H	-4.264779	0.185046	1.050503
H	-5.937927	-1.616941	-1.744766
H	-4.592592	-0.868150	-2.592470
H	-4.552393	-2.588962	-2.225576
H	-4.327942	-3.408236	0.184671
H	-5.780665	-2.467547	0.516142
H	-4.350414	-2.253734	1.515694
H	-2.449965	-1.171122	1.598068
H	-2.501651	-1.432878	-2.680062
H	-4.212433	3.050231	-0.988591
H	-4.802475	2.519332	0.583007
H	-0.059504	-1.061058	1.590213
H	-0.067636	-1.360326	-2.699579
H	-1.812986	2.258584	-1.657958
H	-3.235226	2.332283	2.383716
H	-0.901217	2.199738	3.187168
H	0.964023	2.083761	1.606076
H	2.661554	0.931109	-2.142473
H	1.484681	4.239792	0.321476
H	5.020990	1.612278	-1.923286
H	3.833675	4.901699	0.543575
H	5.623676	3.593460	-0.558273

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	1.960444
F2	C24	1.338824
F3	C24	1.327538
O4	C14	1.414550
O4	C8	1.412897
O5	C17	1.386579
O5	C24	1.328997
O6	C21	1.368144
O6	C25	1.369492
C7	C11	1.532920
C7	C9	1.523389
C7	C10	1.528406
C7	C8	1.532148
C8	H31	1.098393
C8	H32	1.096322
C9	C13	1.392187
C9	C12	1.394409
C10	H34	1.089652
C10	H33	1.091199
C10	H35	1.091311
C11	H36	1.090596
C11	H38	1.090496
C11	H37	1.091499
C12	H39	1.082557
C12	C15	1.386460
C13	H40	1.080810
C13	C16	1.386778
C14	H41	1.091956
C14	H42	1.095843
C14	C18	1.505505
C15	C17	1.385462
C15	H43	1.079612
C16	C17	1.382267
C16	H44	1.082430
C18	C20	1.389671
C18	C19	1.391580
C19	H45	1.084240
C19	C21	1.385972
C20	C22	1.388900
C20	H46	1.083007
C21	C23	1.391626
C22	H47	1.082082
C22	C23	1.385777
C23	H48	1.081296
C25	C27	1.389860
C25	C26	1.388839
C26	H49	1.081899
C26	C28	1.386734
C27	H50	1.082032
C27	C29	1.388192
C28	C30	1.388322
C28	H51	1.082125
C29	H52	1.082104
C29	C30	1.388092
C30	H53	1.081657

Solvation input


CPCM Dielectric	-0.02795620Eh
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	-3928.09855008	Eh
Nuclear Repulsion	3674.91230996	Eh
Electronic Energy	-7603.01086004	Eh
One Electron Energy	-12748.04274276	Eh
Two Electron Energy	5145.03188272	Eh
Potential Energy	-7846.89160951	Eh
Kinetic Energy	3918.79305943	Eh
Virial Ratio	2.00237458
Dispersion correction	-0.035399705	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-63.97397	62.68286	-1.29112
y	42.19196	-41.88121	0.31075
z	-14.20494	15.31749	1.11255
μ [Debye]			4.40349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09855008	Eh
Final Single Point Energy	-3928.13394979
CPCM Dielectric	-0.0279562	Eh
Nuclear Repulsion	3674.91230996	Eh
Dispersion correction	-0.035399705	Eh

Report data

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