lactofen_CONF152_water

Title:	lactofen_CONF152_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363129
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_CONF152_water
Cl	-0.885978	2.758640	2.698968
F	-5.548507	1.482691	0.613497
F	-5.262029	1.170006	-1.494835
F	-4.706884	-0.362395	-0.094571
O	2.177618	-2.002279	0.531954
O	0.505353	3.019933	0.156008
O	-0.036063	-4.617009	-0.384883
O	2.423015	-1.861340	-1.693976
O	-0.317174	-2.395398	-0.321038
O	4.997128	-1.235344	-0.433975
O	6.092503	0.540651	-0.887658
N	5.071700	-0.036043	-0.597171
C	2.638631	0.095290	-0.358971
C	1.751221	-3.361535	0.449501
C	1.582539	2.223602	-0.037869
C	3.867606	0.738608	-0.425111
C	1.491325	0.841223	-0.154870
C	2.817259	2.862183	-0.100969
C	2.439311	-1.368589	-0.598055
C	-0.754743	2.503835	0.024139
C	3.959965	2.117653	-0.293162
C	-3.335803	1.539917	-0.193485
C	1.768991	-3.925789	1.857538
C	-1.536638	2.349231	1.160582
C	-1.262425	2.173846	-1.220469
C	0.349620	-3.383567	-0.139180
C	-2.832463	1.874802	1.055719
C	-2.552747	1.686591	-1.331160
C	-4.715100	0.963677	-0.294091
C	-1.371315	-4.837460	-0.889282
C	-2.411264	-4.782595	0.203405
H	2.426860	-3.935388	-0.189742
H	0.535707	0.336468	-0.099596
H	2.879223	3.936700	0.004545
H	4.917894	2.616173	-0.329226
H	1.493320	-4.977888	1.841125
H	1.076543	-3.396509	2.511473
H	2.772592	-3.853094	2.273905
H	-0.647994	2.299848	-2.102020
H	-3.428262	1.764313	1.951284
H	-2.930824	1.430071	-2.310605
H	-1.328879	-5.830624	-1.331026
H	-1.585445	-4.124371	-1.685764
H	-2.507009	-3.789012	0.638883
H	-2.190299	-5.493738	0.999041
H	-3.378354	-5.050924	-0.222790

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	1.719769
F2	C29	1.337034
F3	C29	1.335473
F4	C29	1.341023
O5	C14	1.426951
O5	C19	1.321729
O6	C15	1.353536
O6	C20	1.368060
O7	C26	1.315485
O7	C30	1.444270
O8	C19	1.201712
O9	C26	1.205887
O10	N12	1.212649
O11	N12	1.207890
N12	C16	1.442058
C13	C17	1.383613
C13	C16	1.388745
C13	C19	1.496607
C14	C26	1.520367
C14	C23	1.516993
C14	H32	1.092898
C15	C18	1.391510
C15	C17	1.390317
C16	C21	1.388418
C17	H33	1.082145
C18	H34	1.081462
C18	C21	1.377331
C20	C24	1.388080
C20	C25	1.384082
C21	H35	1.080486
C22	C28	1.388882
C22	C27	1.387808
C22	C29	1.498210
C23	H38	1.088972
C23	H37	1.089611
C23	H36	1.087739
C24	C27	1.383923
C25	C28	1.383691
C25	H39	1.081912
C27	H40	1.081305
C28	H41	1.080767
C30	H42	1.087802
C30	H43	1.090289
C30	C31	1.509460
C31	H44	1.089043
C31	H45	1.089764
C31	H46	1.090370

Solvation input


CPCM Dielectric	-0.04305255Eh
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	-2074.25552900	Eh
Nuclear Repulsion	3356.98675549	Eh
Electronic Energy	-5431.24228449	Eh
One Electron Energy	-9527.82347486	Eh
Two Electron Energy	4096.58119037	Eh
Potential Energy	-4141.79354185	Eh
Kinetic Energy	2067.53801286	Eh
Virial Ratio	2.00324904
Dispersion correction	-0.023940022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.63429	-15.26671	-1.63242
y	-31.83632	31.89134	0.05502
z	-1.08502	1.77788	0.69286
μ [Debye]			4.50972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.255529	Eh
Final Single Point Energy	-2074.27946902
CPCM Dielectric	-0.04305255	Eh
Nuclear Repulsion	3356.98675549	Eh
Dispersion correction	-0.023940022	Eh

Report data

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