Halfenprox_CONF83_water

Title:	Halfenprox_CONF83_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411914
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_CONF83_water
Br	1.726061	-3.838747	0.946643
F	3.313058	-1.868944	1.867485
F	3.033194	-1.839197	-0.258276
O	-3.560675	1.650804	-1.214221
O	1.467562	-1.079013	1.127912
O	1.276097	2.033175	0.813284
C	-3.692631	-0.767827	-1.275327
C	-4.289696	0.537904	-0.737166
C	-2.294931	-0.932958	-0.690162
C	-3.696188	-0.744394	-2.803920
C	-4.603581	-1.912607	-0.817373
C	-2.136915	-1.120649	0.685691
C	-1.138884	-0.844902	-1.459866
C	-3.463870	2.726773	-0.302866
C	-0.885542	-1.205814	1.269106
C	0.129878	-0.919551	-0.893477
C	0.239974	-1.096823	0.471344
C	-2.369028	2.510729	0.710244
C	-1.051629	2.401563	0.268780
C	-2.651518	2.384315	2.064648
C	-0.032296	2.191718	1.184111
C	-1.622843	2.162619	2.972692
C	-0.310892	2.070113	2.540889
C	2.401384	-2.005806	0.912061
C	1.770995	2.695220	-0.281169
C	2.569688	1.974081	-1.156944
C	1.546140	4.052538	-0.476896
C	3.148006	2.620800	-2.240874
C	2.123510	4.683407	-1.568983
C	2.923531	3.973383	-2.455276
H	-5.336422	0.615987	-1.060294
H	-4.296953	0.508876	0.358747
H	-3.319294	-1.682018	-3.215507
H	-4.718373	-0.616247	-3.163982
H	-3.100220	0.064956	-3.224317
H	-4.209341	-2.875987	-1.142635
H	-5.599858	-1.798532	-1.248389
H	-4.721288	-1.948994	0.266135
H	-3.002989	-1.188527	1.331478
H	-1.200905	-0.699312	-2.529235
H	-3.246429	3.616572	-0.898121
H	-4.417892	2.906338	0.205643
H	-0.785801	-1.338614	2.338418
H	1.001176	-0.810831	-1.524643
H	-0.832387	2.483547	-0.789411
H	-3.674704	2.460716	2.410972
H	-1.843960	2.063296	4.027282
H	0.494374	1.899583	3.244120
H	2.747808	0.920354	-0.983997
H	0.932805	4.615829	0.215078
H	3.772258	2.058716	-2.923007
H	1.950197	5.740608	-1.721761
H	3.371987	4.472896	-3.303525

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	1.953696
F2	C24	1.327673
F3	C24	1.340385
O4	C14	1.413382
O4	C8	1.413365
O5	C24	1.333252
O5	C17	1.392254
O6	C25	1.371516
O6	C21	1.369139
C7	C10	1.528777
C7	C11	1.532995
C7	C9	1.524222
C7	C8	1.533309
C8	H32	1.096321
C8	H31	1.098246
C9	C12	1.397558
C9	C13	1.391633
C10	H35	1.089476
C10	H33	1.091142
C10	H34	1.091297
C11	H37	1.091492
C11	H38	1.090490
C11	H36	1.090560
C12	H39	1.082466
C12	C15	1.383315
C13	H40	1.081015
C13	C16	1.391447
C14	H41	1.092406
C14	H42	1.095894
C14	C18	1.507231
C15	H43	1.082133
C15	C17	1.383868
C16	H44	1.081365
C16	C17	1.380682
C18	C19	1.393681
C18	C20	1.389313
C19	H45	1.083770
C19	C21	1.385967
C20	H46	1.082907
C20	C22	1.389916
C21	C23	1.390414
C22	H47	1.082090
C22	C23	1.384278
C23	H48	1.082621
C25	C27	1.389669
C25	C26	1.387420
C26	H49	1.082579
C26	C28	1.388381
C27	H50	1.082730
C27	C29	1.387085
C28	H51	1.082097
C28	C30	1.387746
C29	H52	1.082152
C29	C30	1.389130
C30	H53	1.081736

Solvation input


CPCM Dielectric	-0.02943064Eh
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	-3928.09987770	Eh
Nuclear Repulsion	3647.31133651	Eh
Electronic Energy	-7575.41121421	Eh
One Electron Energy	-12692.99411193	Eh
Two Electron Energy	5117.58289772	Eh
Potential Energy	-7846.88112613	Eh
Kinetic Energy	3918.78124843	Eh
Virial Ratio	2.00237794
Dispersion correction	-0.034891457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.39639	57.30037	-2.09602
y	59.44255	-58.79886	0.64369
z	-23.99315	23.80327	-0.18988
μ [Debye]			5.59410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.0998777	Eh
Final Single Point Energy	-3928.13476916
CPCM Dielectric	-0.02943064	Eh
Nuclear Repulsion	3647.31133651	Eh
Dispersion correction	-0.034891457	Eh

Report data

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