Halfenprox_CONF163_water

Title:	Halfenprox_CONF163_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411973
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_CONF163_water
Br	2.817101	-0.908624	-0.467771
F	1.449807	-2.113023	-2.425542
F	2.974856	-3.358301	-1.558849
O	-3.991203	0.843104	-0.071116
O	1.149294	-3.132104	-0.467705
O	1.232677	2.524424	-0.791679
C	-3.323114	-0.464589	1.884090
C	-3.484048	0.923039	1.242868
C	-2.133658	-1.188980	1.260967
C	-4.599393	-1.296392	1.724155
C	-3.111875	-0.202759	3.376257
C	-0.971577	-1.455321	1.984187
C	-2.164568	-1.602634	-0.073711
C	-3.650780	1.937846	-0.905121
C	0.120586	-2.086739	1.406098
C	-1.078953	-2.222187	-0.674307
C	0.060942	-2.449020	0.075826
C	-2.283423	1.743953	-1.500648
C	-1.165096	2.293392	-0.886740
C	-2.118955	0.927056	-2.617306
C	0.105621	1.988308	-1.359392
C	-0.849241	0.654064	-3.100391
C	0.272602	1.170346	-2.465537
C	2.009134	-2.494417	-1.270392
C	1.350593	2.587676	0.572265
C	0.806126	1.629377	1.419508
C	2.095953	3.640700	1.085031
C	1.001544	1.744471	2.788214
C	2.293352	3.735427	2.455186
C	1.742368	2.794553	3.314613
H	-4.171516	1.517867	1.859838
H	-2.511907	1.429712	1.272187
H	-4.511888	-2.232131	2.278920
H	-5.459720	-0.754639	2.122757
H	-4.820501	-1.551953	0.688794
H	-2.947742	-1.128293	3.929247
H	-3.997841	0.274797	3.796064
H	-2.264078	0.458959	3.566246
H	-0.890876	-1.174009	3.024338
H	-3.049437	-1.452340	-0.674267
H	-4.404373	1.972305	-1.694038
H	-3.706630	2.884557	-0.356066
H	1.004255	-2.292710	1.995496
H	-1.143311	-2.540574	-1.706150
H	-1.289846	2.954192	-0.036919
H	-2.987266	0.503175	-3.106865
H	-0.724527	0.024517	-3.971568
H	1.265993	0.951827	-2.833971
H	0.236968	0.796358	1.028568
H	2.521112	4.377342	0.415082
H	0.570685	0.999102	3.445121
H	2.876156	4.557349	2.849892
H	1.890344	2.877882	4.382884

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	1.952371
F2	C24	1.338910
F3	C24	1.327449
O4	C8	1.410727
O4	C14	1.417714
O5	C17	1.395184
O5	C24	1.338012
O6	C25	1.370492
O6	C21	1.371121
C7	C10	1.531784
C7	C11	1.529621
C7	C9	1.525723
C7	C8	1.537068
C8	H32	1.096647
C8	H31	1.098674
C9	C12	1.394424
C9	C13	1.397652
C10	H34	1.092036
C10	H33	1.091343
C10	H35	1.089116
C11	H38	1.092120
C11	H36	1.090574
C11	H37	1.090520
C12	C15	1.387694
C12	H39	1.080538
C13	H40	1.079930
C13	C16	1.386767
C14	H42	1.095830
C14	C18	1.503965
C14	H41	1.091549
C15	C17	1.380010
C15	H43	1.081982
C16	H44	1.081763
C16	C17	1.383298
C18	C19	1.389036
C18	C20	1.393304
C19	H45	1.083704
C19	C21	1.389675
C20	H46	1.083193
C20	C22	1.385666
C21	C23	1.385822
C22	H47	1.082050
C22	C23	1.388567
C23	H48	1.081813
C25	C26	1.390181
C25	C27	1.388290
C26	C28	1.387368
C26	H49	1.081987
C27	H50	1.082697
C27	C29	1.387539
C28	H51	1.082932
C28	C30	1.388736
C29	H52	1.082132
C29	C30	1.388323
C30	H53	1.081686

Solvation input


CPCM Dielectric	-0.02592310Eh
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	-3928.09713412	Eh
Nuclear Repulsion	3771.90007999	Eh
Electronic Energy	-7699.99721411	Eh
One Electron Energy	-12941.05080411	Eh
Two Electron Energy	5241.05359000	Eh
Potential Energy	-7846.87633351	Eh
Kinetic Energy	3918.77919939	Eh
Virial Ratio	2.00237776
Dispersion correction	-0.037582476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-66.75441	65.38109	-1.37333
y	26.38126	-25.57321	0.80805
z	28.80314	-27.48015	1.32300
μ [Debye]			5.26422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09713412	Eh
Final Single Point Energy	-3928.13471659
CPCM Dielectric	-0.0259231	Eh
Nuclear Repulsion	3771.90007999	Eh
Dispersion correction	-0.037582476	Eh

Report data

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