lactofen_CONF455_water

Title:	lactofen_CONF455_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363058
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H15ClF3NO7
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
lactofen_CONF455_water
Cl	-2.889878	0.519255	2.439714
F	-4.465767	5.432755	-0.997142
F	-5.932933	3.883585	-1.232944
F	-5.525976	4.690609	0.721140
O	3.552639	-2.445371	0.214248
O	-1.156523	0.227525	0.143184
O	1.892896	-4.406578	0.201763
O	2.894361	-2.451395	-1.931673
O	3.439740	-5.987601	-0.134553
O	4.905373	-0.258563	-0.990917
O	4.892777	1.677455	-0.091369
N	4.335174	0.672829	-0.463808
C	2.270086	-0.652220	-0.501912
C	4.164759	-3.728898	0.091892
C	0.176804	0.407630	-0.006159
C	2.908049	0.564837	-0.278384
C	0.898128	-0.723124	-0.372129
C	0.817037	1.618195	0.228502
C	2.966141	-1.928831	-0.852040
C	-2.017061	1.275826	0.010007
C	2.188033	1.692168	0.085628
C	-3.899966	3.282408	-0.241250
C	5.072049	-3.912074	1.292848
C	-2.935306	1.499755	1.026280
C	-2.034973	2.063064	-1.131181
C	3.123258	-4.834417	0.032783
C	-3.888681	2.496150	0.900372
C	-2.974107	3.067913	-1.255980
C	-4.954387	4.325486	-0.429262
C	0.816457	-5.366163	0.141513
C	-0.481685	-4.600835	0.130003
H	4.756031	-3.781385	-0.826244
H	0.377339	-1.658669	-0.536275
H	0.267971	2.501748	0.524052
H	2.685028	2.635842	0.257751
H	5.808090	-3.109994	1.325115
H	5.610207	-4.853433	1.207287
H	4.512090	-3.914490	2.227562
H	-1.323313	1.883493	-1.926649
H	-4.602860	2.646072	1.698309
H	-2.978039	3.669092	-2.155006
H	0.881121	-6.024697	1.009190
H	0.918798	-5.973480	-0.758799
H	-0.565880	-3.967201	-0.753210
H	-0.598273	-3.982450	1.019932
H	-1.307673	-5.311389	0.108548

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.720825
F2	C29	1.336893
F3	C29	1.341169
F4	C29	1.335460
O5	C19	1.322030
O5	C14	1.427271
O6	C20	1.362790
O6	C15	1.353699
O7	C26	1.313541
O7	C30	1.443314
O8	C19	1.201596
O9	C26	1.207475
O10	N12	1.212626
O11	N12	1.207852
N12	C16	1.443167
C13	C16	1.392189
C13	C19	1.495599
C13	C17	1.379906
C14	H32	1.093312
C14	C26	1.519997
C14	C23	1.516253
C15	C18	1.389400
C15	C17	1.390269
C16	C21	1.386291
C17	H33	1.083240
C18	C21	1.380404
C18	H34	1.081429
C20	C24	1.387850
C20	C25	1.386497
C21	H35	1.080348
C22	C29	1.495046
C22	C27	1.386229
C22	C28	1.390288
C23	H36	1.089096
C23	H37	1.087700
C23	H38	1.089610
C24	C27	1.384767
C25	H39	1.082347
C25	C28	1.381039
C27	H40	1.081310
C28	H41	1.081517
C30	C31	1.506994
C30	H43	1.090811
C30	H42	1.091197
C31	H45	1.089939
C31	H44	1.090250
C31	H46	1.089772

Solvation input


CPCM Dielectric	-0.04666722Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2074.25533145	Eh
Nuclear Repulsion	3239.67392819	Eh
Electronic Energy	-5313.92925964	Eh
One Electron Energy	-9291.29595846	Eh
Two Electron Energy	3977.36669882	Eh
Potential Energy	-4141.80703127	Eh
Kinetic Energy	2067.55169981	Eh
Virial Ratio	2.00324230
Dispersion correction	-0.023798063	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.99304	-34.11852	-2.12548
y	-41.40825	42.37365	0.96541
z	0.38081	0.60360	0.98441
μ [Debye]			6.43969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25533145	Eh
Final Single Point Energy	-2074.27912952
CPCM Dielectric	-0.04666722	Eh
Nuclear Repulsion	3239.67392819	Eh
Dispersion correction	-0.023798063	Eh

Report data

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