lactofen_CONF223_water

Title:	lactofen_CONF223_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363104
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_CONF223_water
Cl	-1.143746	3.656918	-2.067145
F	-5.476475	1.271110	-0.428134
F	-4.913163	0.081432	1.274040
F	-5.522877	2.122243	1.545689
O	2.039143	-2.081610	0.583983
O	0.477831	3.109349	0.282791
O	0.201127	-4.777063	-0.791599
O	2.221668	-1.724742	-1.620805
O	-0.442522	-2.694678	-0.283037
O	4.770205	-1.380447	-0.077558
O	5.999507	0.306129	0.366226
N	4.924526	-0.198094	0.145564
C	2.502544	0.091940	-0.109348
C	1.747798	-3.462285	0.366833
C	1.523504	2.253129	0.227959
C	3.752310	0.642528	0.152452
C	1.382259	0.902732	-0.074503
C	2.778212	2.802690	0.469399
C	2.276255	-1.339881	-0.483566
C	-0.795278	2.623373	0.391209
C	3.892520	1.995692	0.431460
C	-3.408652	1.751499	0.594009
C	1.755625	-4.141779	1.723010
C	-1.684060	2.845433	-0.650523
C	-1.211464	1.962517	1.535872
C	0.379472	-3.577476	-0.283044
C	-2.998785	2.420307	-0.549171
C	-2.517666	1.523476	1.637498
C	-4.830450	1.305163	0.739621
C	-1.087554	-5.089311	-1.363379
C	-1.045675	-6.518511	-1.835327
H	2.506816	-3.910282	-0.279248
H	0.410323	0.474323	-0.285426
H	2.875168	3.856408	0.692587
H	4.863814	2.424591	0.629865
H	2.728280	-4.016592	2.196698
H	1.578394	-5.208910	1.604524
H	0.987864	-3.734569	2.380520
H	-0.513822	1.795598	2.346418
H	-3.678161	2.609613	-1.368822
H	-2.828836	1.009058	2.536905
H	-1.287923	-4.407045	-2.190873
H	-1.860777	-4.947941	-0.606556
H	-0.865518	-7.210293	-1.012521
H	-0.280372	-6.670603	-2.596303
H	-2.008861	-6.771129	-2.277972

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	1.719670
F2	C29	1.334976
F3	C29	1.337895
F4	C29	1.340455
O5	C14	1.427690
O5	C19	1.321380
O6	C15	1.352609
O6	C20	1.367016
O7	C26	1.315083
O7	C30	1.443998
O8	C19	1.201836
O9	C26	1.206236
O10	N12	1.213077
O11	N12	1.207691
N12	C16	1.442492
C13	C17	1.383342
C13	C16	1.390540
C13	C19	1.497116
C14	C26	1.519186
C14	C23	1.516901
C14	H32	1.092808
C15	C17	1.391045
C15	C18	1.390900
C16	C21	1.388725
C17	H33	1.082905
C18	C21	1.376360
C18	H34	1.081450
C20	C24	1.387245
C20	C25	1.385711
C21	H35	1.080153
C22	C28	1.390942
C22	C29	1.497307
C22	C27	1.386418
C23	H36	1.089087
C23	H38	1.089769
C23	H37	1.088218
C24	C27	1.385462
C25	C28	1.381756
C25	H39	1.082382
C27	H40	1.081303
C28	H41	1.081844
C30	C31	1.505690
C30	H42	1.091046
C30	H43	1.091165
C31	H44	1.089967
C31	H45	1.089911
C31	H46	1.089715

Solvation input


CPCM Dielectric	-0.04477849Eh
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	-2074.25688738	Eh
Nuclear Repulsion	3304.31667688	Eh
Electronic Energy	-5378.57356426	Eh
One Electron Energy	-9422.37847591	Eh
Two Electron Energy	4043.80491165	Eh
Potential Energy	-4141.79259686	Eh
Kinetic Energy	2067.53570949	Eh
Virial Ratio	2.00325082
Dispersion correction	-0.023067158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.95234	-20.03432	-1.08198
y	-40.78204	40.56188	-0.22016
z	2.49309	-0.93156	1.56152
μ [Debye]			4.86109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25688738	Eh
Final Single Point Energy	-2074.27995453
CPCM Dielectric	-0.04477849	Eh
Nuclear Repulsion	3304.31667688	Eh
Dispersion correction	-0.023067158	Eh

Report data

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