lactofen_CONF279_water

Title:	lactofen_CONF279_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363076
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_CONF279_water
Cl	-1.772552	1.116990	-2.323584
F	-5.333018	5.005538	1.128864
F	-4.271249	5.558705	-0.659021
F	-5.958140	4.233986	-0.777978
O	3.221951	-2.582595	0.886650
O	-1.447845	0.105084	0.421995
O	1.640492	-4.632992	0.689174
O	2.759242	-2.653525	-1.304633
O	3.268679	-6.019726	0.016673
O	4.672269	-0.468232	-0.349550
O	4.588289	1.610814	0.121615
N	4.062530	0.537507	-0.052331
C	2.009792	-0.807064	-0.003187
C	3.868600	-3.855488	0.819079
C	-0.106897	0.275602	0.315401
C	2.631107	0.435579	0.095322
C	0.635955	-0.882071	0.104469
C	0.516840	1.512533	0.424070
C	2.732985	-2.094914	-0.239804
C	-2.267253	1.197554	0.324246
C	1.890466	1.586879	0.311128
C	-3.970745	3.365271	0.120274
C	4.467985	-4.131940	2.183773
C	-2.517892	1.771913	-0.918759
C	-2.876089	1.701981	1.456755
C	2.891294	-4.954192	0.439711
C	-3.367525	2.855438	-1.023647
C	-3.736315	2.784983	1.357739
C	-4.884032	4.541652	-0.038167
C	0.597087	-5.565390	0.341284
C	0.272431	-5.519024	-1.132841
H	4.658263	-3.832735	0.064120
H	0.131013	-1.837496	0.029713
H	-0.045359	2.419974	0.597434
H	2.371521	2.550923	0.388603
H	3.703198	-4.177152	2.958585
H	5.187361	-3.355954	2.441501
H	4.996878	-5.083122	2.164300
H	-2.678687	1.245806	2.417695
H	-3.550782	3.292182	-1.996881
H	-4.201053	3.163025	2.257180
H	-0.256459	-5.242690	0.933963
H	0.871456	-6.570072	0.665327
H	1.094673	-5.875896	-1.752538
H	0.007524	-4.509320	-1.449333
H	-0.587183	-6.162827	-1.321424

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	1.719881
F2	C29	1.333694
F3	C29	1.339910
F4	C29	1.340032
O5	C19	1.321294
O5	C14	1.429328
O6	C15	1.355943
O6	C20	1.369115
O7	C30	1.441904
O7	C26	1.315259
O8	C19	1.202745
O9	C26	1.206956
O10	N12	1.213108
O11	N12	1.207753
N12	C16	1.442623
C13	C17	1.380088
C13	C19	1.495845
C13	C16	1.392802
C14	C23	1.515941
C14	C26	1.518617
C14	H32	1.092725
C15	C18	1.389552
C15	C17	1.391592
C16	C21	1.385862
C17	H33	1.083232
C18	H34	1.081468
C18	C21	1.380265
C20	C25	1.381197
C20	C24	1.392038
C21	H35	1.080184
C22	C29	1.497688
C22	C28	1.386727
C22	C27	1.390093
C23	H37	1.089073
C23	H38	1.088510
C23	H36	1.089622
C24	C27	1.380907
C25	C28	1.386610
C25	H39	1.081882
C27	H40	1.082364
C28	H41	1.080690
C30	H43	1.090719
C30	H42	1.088092
C30	C31	1.510164
C31	H45	1.090800
C31	H46	1.090405
C31	H44	1.089708

Solvation input


CPCM Dielectric	-0.04676871Eh
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	-2074.25514368	Eh
Nuclear Repulsion	3261.48665899	Eh
Electronic Energy	-5335.74180267	Eh
One Electron Energy	-9335.46284908	Eh
Two Electron Energy	3999.72104642	Eh
Potential Energy	-4141.78743302	Eh
Kinetic Energy	2067.53228934	Eh
Virial Ratio	2.00325163
Dispersion correction	-0.024424567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.18777	-30.99483	-2.80706
y	-47.08836	47.85981	0.77145
z	11.58405	-9.20463	2.37941
μ [Debye]			9.55674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25514368	Eh
Final Single Point Energy	-2074.27956825
CPCM Dielectric	-0.04676871	Eh
Nuclear Repulsion	3261.48665899	Eh
Dispersion correction	-0.024424567	Eh

Report data

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