Halfenprox_CONF51_water

Title:	Halfenprox_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460435
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_CONF51_water
Br	4.160059	-2.347004	-0.780789
F	1.909850	-3.452728	0.175794
F	2.653105	-1.838814	1.371494
O	-4.016019	0.731795	-0.988969
O	1.673190	-1.373598	-0.572494
O	0.067707	2.555347	1.488339
C	-4.005835	-1.449688	0.016127
C	-4.441754	0.011266	0.148173
C	-2.489162	-1.481818	-0.131270
C	-4.725688	-2.097160	-1.167111
C	-4.437152	-2.182795	1.290393
C	-1.864261	-1.844838	-1.320656
C	-1.672620	-1.082937	0.928826
C	-4.236042	2.117213	-0.895552
C	-0.482061	-1.829823	-1.447510
C	-0.291227	-1.047736	0.819964
C	0.290589	-1.429914	-0.376786
C	-3.317970	2.809783	0.082495
C	-2.015477	2.356659	0.274415
C	-3.768484	3.920244	0.788278
C	-1.183595	3.019323	1.165956
C	-2.922746	4.583379	1.665293
C	-1.623631	4.139608	1.857190
C	2.445749	-2.230404	0.105280
C	1.033248	2.288300	0.559423
C	0.932431	2.582226	-0.793932
C	2.194958	1.714170	1.069279
C	2.001126	2.281133	-1.631686
C	3.253152	1.432220	0.222756
C	3.161718	1.708163	-1.135864
H	-5.535690	0.061697	0.243267
H	-4.019918	0.439768	1.066429
H	-4.448384	-3.147314	-1.273167
H	-5.803679	-2.058909	-1.002270
H	-4.525833	-1.603711	-2.117824
H	-4.138532	-3.231079	1.252529
H	-5.523080	-2.150882	1.396504
H	-4.008695	-1.745521	2.192409
H	-2.446164	-2.156086	-2.176551
H	-2.113009	-0.770891	1.867335
H	-4.070235	2.522071	-1.897398
H	-5.279473	2.336858	-0.635088
H	-0.014525	-2.119407	-2.379628
H	0.303261	-0.708234	1.657049
H	-1.659191	1.479867	-0.251936
H	-4.787979	4.262350	0.657897
H	-3.278579	5.446535	2.212198
H	-0.962957	4.642066	2.551915
H	0.047041	3.044233	-1.208713
H	2.265500	1.499269	2.128162
H	1.916232	2.507918	-2.686477
H	4.153472	0.991210	0.629775
H	3.984836	1.477561	-1.798197

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	1.933280
F2	C24	1.336501
F3	C24	1.341506
O4	C8	1.411915
O4	C14	1.405888
O5	C24	1.338036
O5	C17	1.397519
O6	C21	1.372939
O6	C25	1.366188
C7	C8	1.530310
C7	C9	1.524157
C7	C11	1.532069
C7	C10	1.528876
C8	H31	1.099219
C8	H32	1.097613
C9	C13	1.396299
C9	C12	1.391734
C10	H33	1.091315
C10	H34	1.091192
C10	H35	1.089628
C11	H38	1.090145
C11	H37	1.091567
C11	H36	1.090645
C12	H39	1.080760
C12	C15	1.388090
C13	C16	1.386123
C13	H40	1.082642
C14	H41	1.093205
C14	H42	1.097649
C14	C18	1.509664
C15	C17	1.379625
C15	H43	1.082263
C16	H44	1.081383
C16	C17	1.384478
C18	C19	1.392351
C18	C20	1.390761
C19	H45	1.082936
C19	C21	1.387803
C20	C22	1.387147
C20	H46	1.083239
C21	C23	1.387975
C22	H47	1.082017
C22	C23	1.386166
C23	H48	1.082403
C25	C27	1.392533
C25	C26	1.388570
C26	H49	1.081392
C26	C28	1.390898
C27	H50	1.082770
C27	C29	1.384150
C28	H51	1.082230
C28	C30	1.386040
C29	H52	1.082003
C29	C30	1.389371
C30	H53	1.081381

Solvation input


CPCM Dielectric	-0.02670017Eh
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	-3928.09766755	Eh
Nuclear Repulsion	3602.16725335	Eh
Electronic Energy	-7530.26492090	Eh
One Electron Energy	-12602.40876268	Eh
Two Electron Energy	5072.14384178	Eh
Potential Energy	-7846.88838907	Eh
Kinetic Energy	3918.79072152	Eh
Virial Ratio	2.00237495
Dispersion correction	-0.034149978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-89.61449	87.54576	-2.06874
y	37.64741	-37.12606	0.52135
z	6.40520	-6.41599	-0.01079
μ [Debye]			5.42279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09766755	Eh
Final Single Point Energy	-3928.13181753
CPCM Dielectric	-0.02670017	Eh
Nuclear Repulsion	3602.16725335	Eh
Dispersion correction	-0.034149978	Eh

Report data

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