Halfenprox_CONF126_water

Title:	Halfenprox_CONF126_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460381
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_CONF126_water
Br	2.031262	-3.464702	0.916231
F	2.602117	-1.051889	-0.114956
F	3.045298	-2.677715	-1.444120
O	-4.427529	0.850608	-0.815260
O	0.999512	-2.085289	-1.263020
O	0.466898	3.147215	0.736748
C	-4.178661	-0.922242	0.818037
C	-4.406808	0.573716	0.570903
C	-2.794097	-1.290502	0.302350
C	-5.289473	-1.731819	0.149181
C	-4.262556	-1.159722	2.329887
C	-2.593872	-2.110457	-0.803779
C	-1.660097	-0.753733	0.913624
C	-3.868856	2.097625	-1.181440
C	-1.319643	-2.386290	-1.280252
C	-0.379623	-0.999338	0.446591
C	-0.224140	-1.822778	-0.656856
C	-2.364925	2.035813	-1.233044
C	-1.591825	2.667816	-0.270029
C	-1.738310	1.286794	-2.228742
C	-0.206046	2.543276	-0.291962
C	-0.359043	1.176540	-2.247395
C	0.420838	1.796627	-1.278606
C	2.139595	-2.218147	-0.587315
C	1.806104	3.430146	0.599832
C	2.256649	4.277798	-0.403530
C	2.683718	2.893764	1.528634
C	3.607060	4.585881	-0.471161
C	4.031969	3.219645	1.456900
C	4.498203	4.061883	0.457486
H	-5.362492	0.872225	1.022784
H	-3.623905	1.147694	1.079634
H	-6.255784	-1.440178	0.563731
H	-5.340022	-1.585382	-0.929448
H	-5.164856	-2.800428	0.331774
H	-5.262186	-0.921400	2.697473
H	-3.555354	-0.547900	2.890971
H	-4.061816	-2.204737	2.569514
H	-3.433140	-2.554437	-1.320467
H	-1.761396	-0.097086	1.768152
H	-4.265058	2.331439	-2.171525
H	-4.196247	2.894852	-0.504810
H	-1.185181	-3.024088	-2.144261
H	0.454428	-0.520855	0.939077
H	-2.063694	3.252959	0.511100
H	-2.331335	0.792378	-2.988393
H	0.126416	0.591335	-3.017499
H	1.496348	1.679086	-1.297932
H	1.562444	4.694459	-1.122862
H	2.314415	2.235153	2.304648
H	3.962237	5.245499	-1.251945
H	4.718290	2.807899	2.185260
H	5.549138	4.312185	0.402464

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	1.956089
F2	C24	1.340600
F3	C24	1.328765
O4	C14	1.414657
O4	C8	1.413700
O5	C17	1.390565
O5	C24	1.331923
O6	C25	1.375598
O6	C21	1.369613
C7	C11	1.532686
C7	C10	1.528622
C7	C9	1.522684
C7	C8	1.533303
C8	H32	1.095990
C8	H31	1.098470
C9	C12	1.391380
C9	C13	1.395612
C10	H33	1.091175
C10	H34	1.089697
C10	H35	1.091235
C11	H38	1.090768
C11	H36	1.091411
C11	H37	1.090539
C12	C15	1.388081
C12	H39	1.080951
C13	H40	1.082435
C13	C16	1.384939
C14	H42	1.095712
C14	C18	1.506085
C14	H41	1.091748
C15	H43	1.082302
C15	C17	1.380686
C16	H44	1.080338
C16	C17	1.385577
C18	C20	1.394665
C18	C19	1.387267
C19	H45	1.084073
C19	C21	1.391537
C20	H46	1.083141
C20	C22	1.383792
C21	C23	1.387060
C22	C23	1.389703
C22	H47	1.082218
C23	H48	1.082086
C25	C27	1.385852
C25	C26	1.388611
C26	C28	1.386758
C26	H49	1.083035
C27	H50	1.082752
C27	C29	1.388929
C28	C30	1.389638
C28	H51	1.082068
C29	C30	1.387648
C29	H52	1.082164
C30	H53	1.081731

Solvation input


CPCM Dielectric	-0.02771549Eh
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	-3928.09845959	Eh
Nuclear Repulsion	3587.04570582	Eh
Electronic Energy	-7515.14416542	Eh
One Electron Energy	-12571.79983146	Eh
Two Electron Energy	5056.65566604	Eh
Potential Energy	-7846.88002590	Eh
Kinetic Energy	3918.78156631	Eh
Virial Ratio	2.00237750
Dispersion correction	-0.033220222	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.36582	58.65206	-0.71376
y	52.73139	-52.01961	0.71177
z	-4.37580	4.81095	0.43515
μ [Debye]			2.79069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09845959	Eh
Final Single Point Energy	-3928.13167982
CPCM Dielectric	-0.02771549	Eh
Nuclear Repulsion	3587.04570582	Eh
Dispersion correction	-0.033220222	Eh

Report data

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