Halfenprox_CONF20_water

Title:	Halfenprox_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460394
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_CONF20_water
Br	2.394715	-1.398535	1.251067
F	3.781354	-1.906150	-0.993042
F	2.629772	-3.575356	-0.295621
O	-3.326196	0.129857	1.361425
O	1.678862	-1.891575	-1.392586
O	0.300198	2.601240	-1.298010
C	-3.910705	-1.469186	-0.341454
C	-4.130050	-0.060452	0.216792
C	-2.427181	-1.656146	-0.636370
C	-4.718522	-1.582333	-1.638657
C	-4.447170	-2.500782	0.650384
C	-1.668498	-2.660235	-0.046591
C	-1.769636	-0.788016	-1.511629
C	-3.312598	1.460104	1.828225
C	-0.304556	-2.789937	-0.281322
C	-0.408752	-0.881996	-1.742566
C	0.319947	-1.875127	-1.108356
C	-2.660777	2.411377	0.855959
C	-1.428711	2.090244	0.293242
C	-3.299020	3.587211	0.478115
C	-0.861427	2.937814	-0.645489
C	-2.712354	4.438212	-0.448405
C	-1.489125	4.118219	-1.017259
C	2.599233	-2.247835	-0.491440
C	1.452202	2.365449	-0.597272
C	1.669780	2.833231	0.692073
C	2.447678	1.668903	-1.273769
C	2.897026	2.596511	1.298614
C	3.670120	1.453913	-0.658506
C	3.901953	1.913890	0.630970
H	-3.892119	0.681486	-0.555041
H	-5.192337	0.071224	0.466876
H	-4.403801	-0.853298	-2.386346
H	-4.610046	-2.575941	-2.075177
H	-5.780491	-1.419156	-1.444624
H	-4.361273	-3.515647	0.259076
H	-5.506233	-2.312936	0.833679
H	-3.937515	-2.471998	1.613810
H	-2.126362	-3.374740	0.622779
H	-2.315871	0.001812	-2.011786
H	-4.327499	1.810048	2.055932
H	-2.758707	1.445009	2.769668
H	0.226731	-3.602983	0.191968
H	0.084581	-0.181960	-2.404373
H	-0.922067	1.173619	0.571135
H	-4.266472	3.830779	0.899776
H	-3.215130	5.350789	-0.740201
H	-1.032106	4.767698	-1.752802
H	0.906212	3.385038	1.224745
H	2.265799	1.311225	-2.279669
H	3.063856	2.961594	2.303791
H	4.444091	0.918212	-1.191561
H	4.853506	1.733687	1.112375

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	1.949223
F2	C24	1.328820
F3	C24	1.342233
O4	C8	1.411589
O4	C14	1.409838
O5	C17	1.388419
O5	C24	1.336439
O6	C25	1.368848
O6	C21	1.374205
C7	C8	1.531105
C7	C11	1.528309
C7	C9	1.524065
C7	C10	1.532353
C8	H31	1.096727
C8	H32	1.099243
C9	C13	1.397173
C9	C12	1.389832
C10	H33	1.090679
C10	H35	1.091812
C10	H34	1.090676
C11	H38	1.090306
C11	H37	1.091099
C11	H36	1.091078
C12	H39	1.080839
C12	C15	1.390057
C13	H40	1.082755
C13	C16	1.383535
C14	C18	1.508341
C14	H42	1.092400
C14	H41	1.097422
C15	H43	1.080423
C15	C17	1.382341
C16	H44	1.082320
C16	C17	1.385472
C18	C20	1.390218
C18	C19	1.392036
C19	C21	1.386146
C19	H45	1.083565
C20	C22	1.388099
C20	H46	1.083091
C21	C23	1.387650
C22	C23	1.386463
C22	H47	1.082001
C23	H48	1.082457
C25	C27	1.390610
C25	C26	1.388730
C26	C28	1.389266
C26	H49	1.082251
C27	C29	1.385328
C27	H50	1.082981
C28	C30	1.386217
C28	H51	1.082358
C29	C30	1.388551
C29	H52	1.081737
C30	H53	1.081516

Solvation input


CPCM Dielectric	-0.02566042Eh
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	-3928.09891373	Eh
Nuclear Repulsion	3695.25696001	Eh
Electronic Energy	-7623.35587374	Eh
One Electron Energy	-12788.42064410	Eh
Two Electron Energy	5165.06477036	Eh
Potential Energy	-7846.87379374	Eh
Kinetic Energy	3918.77488001	Eh
Virial Ratio	2.00237932
Dispersion correction	-0.034639574	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-68.37653	66.34265	-2.03388
y	26.83697	-26.08187	0.75510
z	-11.93810	12.26979	0.33169
μ [Debye]			5.57857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09891373	Eh
Final Single Point Energy	-3928.13355331
CPCM Dielectric	-0.02566042	Eh
Nuclear Repulsion	3695.25696001	Eh
Dispersion correction	-0.034639574	Eh

Report data

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