Halfenprox_CONF351_water

Title:	Halfenprox_CONF351_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460418
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_CONF351_water
Br	2.368179	-0.809618	-1.795239
F	1.982285	-3.450907	-1.656376
F	3.878557	-2.829119	-0.861102
O	-3.266547	0.402388	-0.213672
O	2.148526	-2.542284	0.367387
O	0.941406	3.338038	-0.292041
C	-3.125745	-0.907302	1.794128
C	-3.399057	0.471148	1.189811
C	-1.735874	-1.370068	1.376622
C	-4.223491	-1.878709	1.362678
C	-3.180435	-0.763845	3.319230
C	-1.513668	-2.555850	0.683982
C	-0.622196	-0.592468	1.701453
C	-3.615103	1.594701	-0.872318
C	-0.234274	-2.963367	0.325031
C	0.658856	-0.970770	1.341347
C	0.838205	-2.157198	0.652419
C	-2.651596	2.730448	-0.633449
C	-1.283787	2.494762	-0.533373
C	-3.124802	4.035978	-0.548843
C	-0.417630	3.561120	-0.349542
C	-2.245478	5.095753	-0.379726
C	-0.881915	4.864492	-0.269398
C	2.586302	-2.530184	-0.895843
C	1.478962	2.787186	0.839090
C	2.787470	2.326636	0.733289
C	0.799426	2.705003	2.048007
C	3.415024	1.784738	1.842740
C	1.442062	2.153587	3.150056
C	2.746522	1.691697	3.058063
H	-4.414705	0.790183	1.463618
H	-2.708740	1.212439	1.612557
H	-4.095149	-2.857942	1.825790
H	-5.194205	-1.494471	1.679537
H	-4.264611	-2.024265	0.283347
H	-2.991508	-1.722445	3.803911
H	-4.166658	-0.419868	3.636339
H	-2.445577	-0.049918	3.693019
H	-2.338942	-3.199597	0.414208
H	-0.744414	0.334513	2.246935
H	-3.638749	1.358145	-1.939189
H	-4.627598	1.915176	-0.594862
H	-0.097514	-3.906813	-0.185266
H	1.508218	-0.351429	1.600505
H	-0.887606	1.487523	-0.598416
H	-4.189596	4.224600	-0.615416
H	-2.623945	6.107557	-0.316502
H	-0.188587	5.682934	-0.124534
H	3.307038	2.396240	-0.213960
H	-0.217687	3.061638	2.146855
H	4.432367	1.426832	1.752618
H	0.907629	2.088801	4.089007
H	3.237171	1.262634	3.921340

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	1.953673
F2	C24	1.338274
F3	C24	1.326835
O4	C8	1.411400
O4	C14	1.406028
O5	C17	1.395161
O5	C24	1.336991
O6	C25	1.368160
O6	C21	1.378423
C7	C8	1.529713
C7	C11	1.532810
C7	C10	1.528014
C7	C9	1.523222
C8	H32	1.097617
C8	H31	1.099224
C9	C12	1.391116
C9	C13	1.396587
C10	H34	1.091020
C10	H35	1.089877
C10	H33	1.090799
C11	H37	1.091565
C11	H38	1.090608
C11	H36	1.090653
C12	H39	1.080863
C12	C15	1.389879
C13	H40	1.082489
C13	C16	1.383432
C14	C18	1.508418
C14	H42	1.097648
C14	H41	1.093038
C15	H43	1.081294
C15	C17	1.381051
C16	C17	1.383618
C16	H44	1.082664
C18	C20	1.391219
C18	C19	1.391569
C19	H45	1.084306
C19	C21	1.386052
C20	C22	1.387420
C20	H46	1.083419
C21	C23	1.385916
C22	C23	1.387429
C22	H47	1.082119
C23	H48	1.082375
C25	C26	1.391220
C25	C27	1.389246
C26	C28	1.385048
C26	H49	1.082625
C27	H50	1.082349
C27	C29	1.389803
C28	H51	1.082222
C28	C30	1.390166
C29	H52	1.082333
C29	C30	1.386875
C30	H53	1.081702

Solvation input


CPCM Dielectric	-0.02706909Eh
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	-3928.10199611	Eh
Nuclear Repulsion	3642.98954643	Eh
Electronic Energy	-7571.09154254	Eh
One Electron Energy	-12683.52709728	Eh
Two Electron Energy	5112.43555474	Eh
Potential Energy	-7846.88717378	Eh
Kinetic Energy	3918.78517766	Eh
Virial Ratio	2.00237748
Dispersion correction	-0.033578268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-63.25474	61.02932	-2.22542
y	27.14169	-26.26141	0.88029
z	44.82357	-43.44087	1.38270
μ [Debye]			7.02533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.10199611	Eh
Final Single Point Energy	-3928.13557438
CPCM Dielectric	-0.02706909	Eh
Nuclear Repulsion	3642.98954643	Eh
Dispersion correction	-0.033578268	Eh

Report data

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