Halfenprox_CONF50_water

Title:	Halfenprox_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411930
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_CONF50_water
Br	1.742262	-0.501752	-2.189128
F	3.262084	-2.709415	-2.050888
F	3.103621	-1.666190	-0.186379
O	-4.036001	0.242041	-0.315573
O	1.456726	-2.962437	-0.926292
O	0.881652	3.534154	0.297580
C	-3.586491	-1.552075	1.335423
C	-3.849830	-0.062854	1.052631
C	-2.238551	-1.959122	0.756070
C	-4.738305	-2.385167	0.776448
C	-3.570611	-1.720049	2.859816
C	-1.064204	-1.385395	1.248269
C	-2.116119	-2.866952	-0.291953
C	-2.893360	0.670404	-1.026377
C	0.181018	-1.688361	0.722734
C	-0.880710	-3.172777	-0.846196
C	0.256105	-2.576670	-0.338619
C	-2.342314	1.981006	-0.527102
C	-0.979443	2.115599	-0.299528
C	-3.185435	3.069220	-0.308965
C	-0.464449	3.333750	0.129779
C	-2.661689	4.276289	0.123859
C	-1.298700	4.417342	0.350613
C	2.407438	-2.082166	-1.251168
C	1.656875	2.570675	0.892874
C	1.216726	1.827761	1.981542
C	2.944218	2.412678	0.399569
C	2.084948	0.921063	2.574752
C	3.802104	1.508896	1.007514
C	3.377778	0.757778	2.095080
H	-4.776952	0.217169	1.562055
H	-3.052812	0.548514	1.492485
H	-4.607434	-3.445473	0.998844
H	-5.676436	-2.069349	1.236134
H	-4.853983	-2.284321	-0.302614
H	-3.359409	-2.754282	3.134496
H	-4.542825	-1.456297	3.280204
H	-2.824466	-1.087821	3.342512
H	-1.104926	-0.668233	2.058949
H	-2.989340	-3.345136	-0.712585
H	-2.100082	-0.083002	-1.029114
H	-3.219853	0.783726	-2.063079
H	1.058757	-1.226580	1.153119
H	-0.808589	-3.869761	-1.671042
H	-0.323894	1.266535	-0.458904
H	-4.250251	2.976873	-0.481519
H	-3.317217	5.120627	0.291788
H	-0.887744	5.359652	0.689384
H	0.215231	1.952740	2.373625
H	3.271283	2.996946	-0.450972
H	1.743665	0.343029	3.423769
H	4.806311	1.389829	0.622547
H	4.048144	0.051328	2.565771

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	1.954466
F2	C24	1.327936
F3	C24	1.338463
O4	C14	1.412220
O4	C8	1.414073
O5	C17	1.391282
O5	C24	1.335767
O6	C21	1.371243
O6	C25	1.372457
C7	C11	1.533702
C7	C10	1.527472
C7	C9	1.522590
C7	C8	1.538538
C8	H31	1.094295
C8	H32	1.096577
C9	C12	1.396608
C9	C13	1.391940
C10	H34	1.091395
C10	H35	1.089920
C10	H33	1.091254
C11	H36	1.090731
C11	H37	1.091555
C11	H38	1.090615
C12	C15	1.385119
C12	H39	1.083135
C13	H40	1.080790
C13	C16	1.388146
C14	H41	1.094038
C14	C18	1.506853
C14	H42	1.092790
C15	C17	1.386074
C15	H43	1.081156
C16	C17	1.380336
C16	H44	1.082293
C18	C20	1.393789
C18	C19	1.388280
C19	C21	1.390473
C19	H45	1.084461
C20	C22	1.385158
C20	H46	1.082652
C21	C23	1.385249
C22	H47	1.082046
C22	C23	1.388903
C23	H48	1.082404
C25	C26	1.389550
C25	C27	1.387647
C26	C28	1.388456
C26	H49	1.082747
C27	H50	1.082479
C27	C29	1.386502
C28	H51	1.082325
C28	C30	1.388581
C29	H52	1.082039
C29	C30	1.388175
C30	H53	1.081671

Solvation input


CPCM Dielectric	-0.02479491Eh
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	-3928.09703465	Eh
Nuclear Repulsion	3701.55580899	Eh
Electronic Energy	-7629.65284364	Eh
One Electron Energy	-12799.44184308	Eh
Two Electron Energy	5169.78899944	Eh
Potential Energy	-7846.86631426	Eh
Kinetic Energy	3918.76927961	Eh
Virial Ratio	2.00238028
Dispersion correction	-0.035363619	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.88350	55.90425	-0.97925
y	9.58302	-9.92806	-0.34505
z	43.24051	-42.11943	1.12108
μ [Debye]			3.88389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09703465	Eh
Final Single Point Energy	-3928.13239827
CPCM Dielectric	-0.02479491	Eh
Nuclear Repulsion	3701.55580899	Eh
Dispersion correction	-0.035363619	Eh

Report data

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