Halfenprox_CONF16_water

Title:	Halfenprox_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418792
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_CONF16_water
Br	3.820596	-2.176506	1.011304
F	1.425461	-3.110307	1.770521
F	1.701441	-1.018332	2.159652
O	-3.954620	1.300689	-1.196175
O	1.383051	-1.688950	0.062227
O	1.074321	1.566769	0.367370
C	-4.164250	-1.106391	-1.170501
C	-4.631815	0.226061	-0.577018
C	-2.688860	-1.288306	-0.837471
C	-4.433492	-1.126323	-2.675247
C	-4.998426	-2.219587	-0.527650
C	-1.685111	-1.231829	-1.799924
C	-2.288655	-1.473639	0.484961
C	-3.719125	2.408793	-0.351978
C	-0.346592	-1.369746	-1.462581
C	-0.957904	-1.612683	0.850050
C	0.009463	-1.564504	-0.140954
C	-2.546695	2.177978	0.565532
C	-1.278614	2.005474	0.013949
C	-2.714010	2.094881	1.942104
C	-0.190525	1.782284	0.843165
C	-1.618609	1.856129	2.763290
C	-0.353400	1.706027	2.221944
C	1.913729	-1.978328	1.250571
C	1.514834	2.187610	-0.771007
C	1.255792	3.528033	-1.031636
C	2.303958	1.438344	-1.632902
C	1.785981	4.109855	-2.173961
C	2.836898	2.037140	-2.765545
C	2.575587	3.371101	-3.045522
H	-5.714850	0.332289	-0.725952
H	-4.460233	0.218938	0.505925
H	-4.130984	-2.076999	-3.117074
H	-5.502524	-1.006175	-2.857393
H	-3.920548	-0.332172	-3.216873
H	-4.678494	-3.199056	-0.885132
H	-6.052336	-2.100849	-0.785504
H	-4.929041	-2.222374	0.560593
H	-1.927881	-1.080915	-2.842360
H	-3.025031	-1.506006	1.277685
H	-3.514806	3.256947	-1.008551
H	-4.610422	2.661494	0.233218
H	0.416359	-1.325433	-2.229449
H	-0.729863	-1.744971	1.897173
H	-1.152290	2.050277	-1.061504
H	-3.699262	2.219941	2.373653
H	-1.749827	1.790883	3.835411
H	0.503358	1.530853	2.859610
H	0.652244	4.117838	-0.353552
H	2.508172	0.398361	-1.413477
H	1.582699	5.152864	-2.377979
H	3.455487	1.451884	-3.433128
H	2.987177	3.833288	-3.932571

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	1.932011
F2	C24	1.337957
F3	C24	1.339062
O4	C14	1.412806
O4	C8	1.413072
O5	C24	1.333237
O5	C17	1.394099
O6	C25	1.369452
O6	C21	1.368453
C7	C10	1.528774
C7	C11	1.532420
C7	C9	1.523410
C7	C8	1.531753
C8	H32	1.096475
C8	H31	1.098376
C9	C13	1.394037
C9	C12	1.391768
C10	H35	1.089562
C10	H33	1.091104
C10	H34	1.091074
C11	H36	1.090646
C11	H37	1.091473
C11	H38	1.090456
C12	H39	1.080919
C12	C15	1.387247
C13	H40	1.082455
C13	C16	1.386911
C14	H41	1.091879
C14	H42	1.095775
C14	C18	1.506550
C15	H43	1.082656
C15	C17	1.382535
C16	H44	1.079801
C16	C17	1.385716
C18	C19	1.393568
C18	C20	1.389190
C19	C21	1.386128
C19	H45	1.083773
C20	H46	1.082865
C20	C22	1.389695
C21	C23	1.390459
C22	H47	1.082090
C22	C23	1.384319
C23	H48	1.082284
C25	C26	1.389879
C25	C27	1.388157
C26	H49	1.082561
C26	C28	1.387272
C27	H50	1.082319
C27	C29	1.387610
C28	C30	1.388832
C28	H51	1.082042
C29	C30	1.387848
C29	H52	1.082055
C30	H53	1.081609

Solvation input


CPCM Dielectric	-0.02757850Eh
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	-3928.09762366	Eh
Nuclear Repulsion	3653.80440280	Eh
Electronic Energy	-7581.90202646	Eh
One Electron Energy	-12706.04970896	Eh
Two Electron Energy	5124.14768250	Eh
Potential Energy	-7846.89970770	Eh
Kinetic Energy	3918.80208404	Eh
Virial Ratio	2.00237204
Dispersion correction	-0.035136645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-83.12332	81.39578	-1.72754
y	36.34789	-35.79963	0.54826
z	-28.83779	28.76865	-0.06914
μ [Debye]			4.61024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09762366	Eh
Final Single Point Energy	-3928.13276031
CPCM Dielectric	-0.0275785	Eh
Nuclear Repulsion	3653.8044028	Eh
Dispersion correction	-0.035136645	Eh

Report data

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