lactofen_CONF214_water

Title:	lactofen_CONF214_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363110
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_CONF214_water
Cl	-0.963811	3.024645	2.683444
F	-5.589380	1.677615	0.605116
F	-5.293154	1.354668	-1.500961
F	-4.793395	-0.189626	-0.093937
O	2.190410	-2.017490	0.587660
O	0.516467	3.024679	0.184739
O	-0.109023	-4.599252	-0.199007
O	2.290564	-1.896200	-1.650106
O	-0.369811	-2.381410	-0.084896
O	4.939877	-1.286067	-0.509997
O	6.055658	0.479943	-0.951886
N	5.028734	-0.086216	-0.662052
C	2.604819	0.071319	-0.352648
C	1.738979	-3.370579	0.540822
C	1.578425	2.214867	-0.035521
C	3.837136	0.702296	-0.466325
C	1.471556	0.831458	-0.124717
C	2.815621	2.840915	-0.148000
C	2.383291	-1.394409	-0.561945
C	-0.755761	2.545697	0.044877
C	3.945502	2.082433	-0.359993
C	-3.369087	1.671759	-0.184497
C	1.830719	-3.927198	1.949127
C	-1.580715	2.517917	1.160389
C	-1.239016	2.137429	-1.187346
C	0.303267	-3.374508	0.040826
C	-2.892623	2.090081	1.049173
C	-2.543523	1.693604	-1.302308
C	-4.763166	1.135353	-0.294245
C	-1.479939	-4.782689	-0.615614
C	-1.715933	-6.260101	-0.781678
H	2.365187	-3.959825	-0.133750
H	0.514043	0.336817	-0.027271
H	2.889980	3.916557	-0.064549
H	4.905798	2.571654	-0.435232
H	1.189349	-3.381054	2.640311
H	2.858689	-3.872555	2.304086
H	1.533399	-4.973664	1.955535
H	-0.594419	2.166257	-2.056215
H	-3.520187	2.080230	1.929722
H	-2.901143	1.371904	-2.270312
H	-1.643629	-4.249897	-1.553543
H	-2.144953	-4.361143	0.139693
H	-1.063630	-6.691114	-1.540794
H	-2.745985	-6.417342	-1.100354
H	-1.570969	-6.799691	0.154070

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	1.719605
F2	C29	1.336236
F3	C29	1.336095
F4	C29	1.340375
O5	C14	1.427177
O5	C19	1.321751
O6	C15	1.353538
O6	C20	1.366583
O7	C26	1.314344
O7	C30	1.444514
O8	C19	1.201868
O9	C26	1.206268
O10	N12	1.212707
O11	N12	1.207937
N12	C16	1.442209
C13	C17	1.383492
C13	C16	1.389122
C13	C19	1.497077
C14	C26	1.520290
C14	C23	1.517091
C14	H32	1.092884
C15	C17	1.390395
C15	C18	1.391130
C16	C21	1.388462
C17	H33	1.082126
C18	C21	1.377268
C18	H34	1.081434
C20	C24	1.387692
C20	C25	1.385132
C21	H35	1.080355
C22	C28	1.389797
C22	C27	1.387066
C22	C29	1.497742
C23	H37	1.088900
C23	H36	1.089662
C23	H38	1.087902
C24	C27	1.384383
C25	C28	1.382728
C25	H39	1.082252
C27	H40	1.081342
C28	H41	1.080932
C30	H42	1.091042
C30	C31	1.505329
C30	H43	1.091070
C31	H45	1.089627
C31	H44	1.089738
C31	H46	1.089861

Solvation input


CPCM Dielectric	-0.04330639Eh
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	-2074.25642527	Eh
Nuclear Repulsion	3328.26617738	Eh
Electronic Energy	-5402.52260265	Eh
One Electron Energy	-9470.33427791	Eh
Two Electron Energy	4067.81167526	Eh
Potential Energy	-4141.79585202	Eh
Kinetic Energy	2067.53942674	Eh
Virial Ratio	2.00324879
Dispersion correction	-0.023291465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.86336	-17.31235	-1.44899
y	-36.69421	36.66633	-0.02787
z	-2.90089	3.57103	0.67014
μ [Debye]			4.05848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25642527	Eh
Final Single Point Energy	-2074.27971674
CPCM Dielectric	-0.04330639	Eh
Nuclear Repulsion	3328.26617738	Eh
Dispersion correction	-0.023291465	Eh

Report data

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