Halfenprox_CONF286_water

Title:	Halfenprox_CONF286_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460410
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_CONF286_water
Br	2.438973	-3.654015	-0.263405
F	2.840518	-1.480256	1.263480
F	3.958533	-1.461425	-0.566995
O	-3.845994	0.832030	0.067311
O	1.880708	-0.965568	-0.677026
O	0.505119	2.873739	1.526174
C	-3.795159	-1.482879	-0.529370
C	-4.359443	-0.098301	-0.856612
C	-2.274654	-1.383637	-0.523731
C	-4.263033	-2.453376	-1.618603
C	-4.356842	-1.962200	0.809053
C	-1.513189	-1.591671	0.620489
C	-1.593040	-1.025872	-1.689465
C	-4.002629	2.178026	-0.304162
C	-0.128555	-1.463903	0.620996
C	-0.215509	-0.903994	-1.716917
C	0.510135	-1.133647	-0.559353
C	-2.984197	3.018595	0.413467
C	-1.698330	2.533488	0.635411
C	-3.307267	4.308632	0.822268
C	-0.755664	3.348540	1.242691
C	-2.354903	5.111374	1.432662
C	-1.067585	4.638713	1.641775
C	2.767217	-1.736934	-0.049435
C	1.382493	2.578329	0.519342
C	1.125318	2.796203	-0.828549
C	2.608525	2.059555	0.926304
C	2.105943	2.484359	-1.763600
C	3.579553	1.770268	-0.017680
C	3.334718	1.977833	-1.369795
H	-4.081782	0.188236	-1.880014
H	-5.457202	-0.129227	-0.820174
H	-5.353429	-2.501132	-1.642614
H	-3.925986	-2.158987	-2.612939
H	-3.891776	-3.460340	-1.424460
H	-3.991887	-2.959558	1.059295
H	-5.444814	-2.019021	0.747893
H	-4.111119	-1.300000	1.639302
H	-1.986889	-1.855012	1.555608
H	-2.138234	-0.837699	-2.605828
H	-3.858304	2.295344	-1.386994
H	-5.014459	2.540557	-0.082866
H	0.407085	-1.617925	1.546736
H	0.294054	-0.635759	-2.633466
H	-1.423852	1.528797	0.334585
H	-4.310925	4.684903	0.666776
H	-2.615507	6.112012	1.751160
H	-0.318964	5.257311	2.119708
H	0.183560	3.208099	-1.165132
H	2.799659	1.898521	1.979915
H	1.899611	2.654552	-2.812352
H	4.533470	1.377739	0.309182
H	4.092156	1.745537	-2.106115

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	1.956713
F2	C24	1.339777
F3	C24	1.327783
O4	C14	1.405074
O4	C8	1.408112
O5	C17	1.385846
O5	C24	1.332207
O6	C21	1.376725
O6	C25	1.367758
C7	C9	1.523751
C7	C11	1.528598
C7	C10	1.532057
C7	C8	1.530542
C8	H32	1.098799
C8	H31	1.098431
C9	C12	1.390089
C9	C13	1.396971
C10	H35	1.090642
C10	H34	1.090399
C10	H33	1.091705
C11	H36	1.091117
C11	H38	1.090047
C11	H37	1.091170
C12	C15	1.390517
C12	H39	1.080827
C13	H40	1.082759
C13	C16	1.383185
C14	C18	1.502914
C14	H41	1.098689
C14	H42	1.097361
C15	H43	1.080568
C15	C17	1.382106
C16	H44	1.082435
C16	C17	1.385371
C18	C20	1.391290
C18	C19	1.392136
C19	C21	1.386260
C19	H45	1.084084
C20	H46	1.083091
C20	C22	1.387073
C21	C23	1.386041
C22	H47	1.081957
C22	C23	1.387200
C23	H48	1.082366
C25	C27	1.392084
C25	C26	1.389395
C26	H49	1.081598
C26	C28	1.390393
C27	C29	1.384806
C27	H50	1.082848
C28	H51	1.082321
C28	C30	1.386196
C29	C30	1.389691
C29	H52	1.082070
C30	H53	1.081592

Solvation input


CPCM Dielectric	-0.02932959Eh
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	-3928.09921466	Eh
Nuclear Repulsion	3604.29971393	Eh
Electronic Energy	-7532.39892859	Eh
One Electron Energy	-12606.93510233	Eh
Two Electron Energy	5074.53617374	Eh
Potential Energy	-7846.88392607	Eh
Kinetic Energy	3918.78471141	Eh
Virial Ratio	2.00237689
Dispersion correction	-0.032942279	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-70.00865	67.72463	-2.28402
y	49.99343	-49.70217	0.29126
z	-4.60736	3.29650	-1.31086
μ [Debye]			6.73453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09921466	Eh
Final Single Point Energy	-3928.13215694
CPCM Dielectric	-0.02932959	Eh
Nuclear Repulsion	3604.29971393	Eh
Dispersion correction	-0.032942279	Eh

Report data

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