Halfenprox_CONF97_water

Title:	Halfenprox_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411911
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_CONF97_water
Br	2.374071	-3.346583	-1.581953
F	3.626744	-1.365092	-0.286109
F	2.168120	-0.661714	-1.700136
O	-4.074338	0.796928	-0.678041
O	1.573457	-1.455195	0.288676
O	0.638005	1.720562	0.724159
C	-4.126956	-1.353432	0.424109
C	-4.483388	0.135538	0.500093
C	-2.609803	-1.469938	0.345382
C	-4.823216	-2.004137	-0.772611
C	-4.671831	-2.010086	1.696609
C	-1.823722	-1.346065	1.493372
C	-1.939635	-1.608587	-0.864610
C	-4.017786	2.197834	-0.551195
C	-0.442812	-1.363280	1.434745
C	-0.551054	-1.609046	-0.953632
C	0.189539	-1.486948	0.208031
C	-2.821785	2.677422	0.235182
C	-1.599041	2.025853	0.116212
C	-2.917465	3.796336	1.055512
C	-0.496589	2.477911	0.825454
C	-1.801845	4.252563	1.745148
C	-0.583795	3.596532	1.645314
C	2.398191	-1.568832	-0.746576
C	1.882107	2.288491	0.729044
C	2.878216	1.605534	1.413721
C	2.171299	3.452678	0.028410
C	4.178984	2.086672	1.385437
C	3.474939	3.928831	0.020349
C	4.483273	3.250627	0.692496
H	-5.568494	0.245132	0.635204
H	-4.002427	0.572503	1.384732
H	-4.576879	-3.064945	-0.837421
H	-5.905280	-1.924628	-0.655556
H	-4.570652	-1.547716	-1.728587
H	-5.762132	-1.975966	1.698592
H	-4.335551	-1.513714	2.607181
H	-4.372702	-3.057347	1.756460
H	-2.283541	-1.224773	2.464828
H	-2.489684	-1.709161	-1.789564
H	-3.966559	2.597242	-1.567282
H	-4.936874	2.595243	-0.103102
H	0.144334	-1.266061	2.339130
H	-0.108171	-1.687366	-1.935191
H	-1.493644	1.153997	-0.518443
H	-3.866191	4.307701	1.163763
H	-1.883710	5.120192	2.386751
H	0.272168	3.947656	2.207560
H	2.634246	0.704792	1.962494
H	1.397316	3.982113	-0.512964
H	4.954810	1.550261	1.915988
H	3.702592	4.834691	-0.525839
H	5.497884	3.625150	0.674309

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	1.964392
F2	C24	1.327736
F3	C24	1.336066
O4	C14	1.407773
O4	C8	1.411651
O5	C17	1.386629
O5	C24	1.328475
O6	C25	1.367610
O6	C21	1.367897
C7	C9	1.523655
C7	C11	1.532103
C7	C10	1.529815
C7	C8	1.532922
C8	H31	1.098964
C8	H32	1.097656
C9	C12	1.396835
C9	C13	1.390118
C10	H35	1.089036
C10	H34	1.091277
C10	H33	1.090961
C11	H37	1.090234
C11	H36	1.090837
C11	H38	1.090787
C12	H39	1.081606
C12	C15	1.382261
C13	H40	1.080837
C13	C16	1.391432
C14	C18	1.509573
C14	H41	1.092970
C14	H42	1.097016
C15	H43	1.082638
C15	C17	1.385637
C16	H44	1.079693
C16	C17	1.383057
C18	C19	1.390611
C18	C20	1.390706
C19	C21	1.386644
C19	H45	1.083526
C20	C22	1.388650
C20	H46	1.083187
C21	C23	1.389636
C22	H47	1.082191
C22	C23	1.387079
C23	H48	1.082627
C25	C26	1.388325
C25	C27	1.389191
C26	C28	1.387188
C26	H49	1.082594
C27	C29	1.387899
C27	H50	1.082791
C28	C30	1.388362
C28	H51	1.082186
C29	H52	1.082003
C29	C30	1.388697
C30	H53	1.081681

Solvation input


CPCM Dielectric	-0.02638004Eh
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	-3928.09851820	Eh
Nuclear Repulsion	3592.61395590	Eh
Electronic Energy	-7520.71247410	Eh
One Electron Energy	-12583.66090030	Eh
Two Electron Energy	5062.94842619	Eh
Potential Energy	-7846.87508996	Eh
Kinetic Energy	3918.77657175	Eh
Virial Ratio	2.00237879
Dispersion correction	-0.032601162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-66.63987	65.01770	-1.62217
y	48.42015	-47.45889	0.96125
z	28.75698	-27.86930	0.88768
μ [Debye]			5.29733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.0985182	Eh
Final Single Point Energy	-3928.13111936
CPCM Dielectric	-0.02638004	Eh
Nuclear Repulsion	3592.6139559	Eh
Dispersion correction	-0.032601162	Eh

Report data

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