Halfenprox_CONF121_water

Title:	Halfenprox_CONF121_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418800
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_CONF121_water
Br	3.442975	-2.187090	-2.200206
F	2.730784	-0.925078	0.041044
F	1.480533	-0.441714	-1.637410
O	-4.243575	0.492695	-0.421094
O	1.258745	-2.432023	-0.668332
O	0.528167	2.315388	-0.382000
C	-4.083282	-1.389447	1.063990
C	-4.372059	0.106741	0.930278
C	-2.661391	-1.661210	0.587209
C	-5.128565	-2.185746	0.282870
C	-4.215351	-1.760125	2.545794
C	-2.379498	-2.482050	-0.500236
C	-1.579783	-1.070798	1.244672
C	-4.306947	1.886797	-0.614091
C	-1.075502	-2.704938	-0.923131
C	-0.270312	-1.291364	0.849332
C	-0.034005	-2.109740	-0.242363
C	-3.083930	2.602747	-0.100954
C	-1.816257	2.127196	-0.429070
C	-3.201194	3.728717	0.702946
C	-0.691031	2.789313	0.030128
C	-2.064209	4.388243	1.154831
C	-0.801571	3.928155	0.820701
C	2.100157	-1.449882	-1.018720
C	1.549691	2.171010	0.518563
C	2.837914	2.346553	0.031935
C	1.336141	1.807535	1.842926
C	3.920653	2.137718	0.872693
C	2.430007	1.610296	2.674365
C	3.723954	1.770610	2.197291
H	-5.388857	0.315890	1.291903
H	-3.684481	0.676698	1.568371
H	-4.984223	-3.260214	0.406526
H	-6.124433	-1.946460	0.659467
H	-5.123025	-1.971559	-0.785699
H	-5.231037	-1.568913	2.897140
H	-3.535625	-1.190720	3.180294
H	-4.005693	-2.819598	2.697663
H	-3.176780	-2.965193	-1.047069
H	-1.746181	-0.422054	2.095729
H	-4.399963	2.041300	-1.691790
H	-5.205965	2.311632	-0.149750
H	-0.876800	-3.346123	-1.771942
H	0.537462	-0.837999	1.407232
H	-1.697200	1.246041	-1.048778
H	-4.183206	4.093294	0.978096
H	-2.161551	5.268991	1.775807
H	0.080969	4.449503	1.169176
H	2.989833	2.632110	-1.001348
H	0.334183	1.665192	2.228100
H	4.923745	2.268491	0.488310
H	2.262905	1.322424	3.704147
H	4.570155	1.610223	2.851680

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	1.934566
F2	C24	1.340227
F3	C24	1.335333
O4	C8	1.411267
O4	C14	1.408824
O5	C17	1.398756
O5	C24	1.339906
O6	C21	1.371458
O6	C25	1.369441
C7	C8	1.529657
C7	C11	1.533163
C7	C10	1.528678
C7	C9	1.524122
C8	H32	1.097623
C8	H31	1.099270
C9	C12	1.391323
C9	C13	1.396682
C10	H34	1.091254
C10	H35	1.089838
C10	H33	1.091149
C11	H38	1.090644
C11	H36	1.091615
C11	H37	1.090339
C12	H39	1.080792
C12	C15	1.388857
C13	C16	1.385517
C13	H40	1.082984
C14	H41	1.092684
C14	H42	1.097420
C14	C18	1.507204
C15	C17	1.379283
C15	H43	1.082165
C16	C17	1.384694
C16	H44	1.081338
C18	C20	1.388458
C18	C19	1.393127
C19	H45	1.083811
C19	C21	1.383978
C20	C22	1.389931
C20	H46	1.083038
C21	C23	1.390750
C22	H47	1.082037
C22	C23	1.384767
C23	H48	1.082643
C25	C26	1.388215
C25	C27	1.389840
C26	H49	1.082726
C26	C28	1.386654
C27	C29	1.388069
C27	H50	1.082839
C28	C30	1.388531
C28	H51	1.082149
C29	C30	1.388380
C29	H52	1.082240
C30	H53	1.081668

Solvation input


CPCM Dielectric	-0.02880029Eh
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	-3928.09890850	Eh
Nuclear Repulsion	3605.58787786	Eh
Electronic Energy	-7533.68678636	Eh
One Electron Energy	-12609.50972621	Eh
Two Electron Energy	5075.82293985	Eh
Potential Energy	-7846.90117539	Eh
Kinetic Energy	3918.80226689	Eh
Virial Ratio	2.00237232
Dispersion correction	-0.033167542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-78.52435	76.89952	-1.62483
y	30.58930	-30.01894	0.57035
z	43.16379	-41.64223	1.52156
μ [Debye]			5.84091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.0989085	Eh
Final Single Point Energy	-3928.13207604
CPCM Dielectric	-0.02880029	Eh
Nuclear Repulsion	3605.58787786	Eh
Dispersion correction	-0.033167542	Eh

Report data

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