lactofen_CONF211_water

Title:	lactofen_CONF211_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363113
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_CONF211_water
Cl	-1.330592	2.420515	2.816984
F	-5.752129	1.253266	0.303006
F	-5.317533	1.254756	-1.801581
F	-4.966169	-0.514821	-0.636154
O	2.437681	-2.212099	0.346008
O	0.337002	2.644834	0.458136
O	-0.004915	-2.530815	-0.328532
O	2.556656	-1.885230	-1.875085
O	-0.072198	-4.695612	0.235725
O	5.131957	-1.139908	-0.676705
O	6.070332	0.755210	-0.968493
N	5.105904	0.071674	-0.720498
C	2.679543	-0.026940	-0.397891
C	2.043963	-3.580937	0.215538
C	1.466174	1.970691	0.135581
C	3.846847	0.724482	-0.453334
C	1.485293	0.600055	-0.089936
C	2.636957	2.718564	0.075668
C	2.589334	-1.480821	-0.744734
C	-0.896155	2.130530	0.176605
C	3.829164	2.091985	-0.214984
C	-3.483865	1.285421	-0.331973
C	2.514534	-4.316427	1.451896
C	-1.811578	2.020247	1.215379
C	-1.270475	1.790669	-1.114485
C	0.532216	-3.667928	0.051591
C	-3.109611	1.607374	0.963613
C	-2.560070	1.361201	-1.368284
C	-4.880354	0.823779	-0.613920
C	-1.436946	-2.422551	-0.462265
C	-2.073309	-2.066286	0.858628
H	2.500433	-4.028657	-0.672665
H	0.575400	0.018045	-0.030079
H	2.613208	3.783249	0.263457
H	4.739430	2.672917	-0.245732
H	3.597179	-4.242233	1.537539
H	2.263232	-5.371412	1.374660
H	2.061276	-3.917870	2.358645
H	-0.559458	1.875855	-1.926237
H	-3.807586	1.537055	1.786677
H	-2.832191	1.106134	-2.383405
H	-1.847239	-3.343117	-0.877175
H	-1.583656	-1.627976	-1.191506
H	-3.145675	-1.942888	0.714912
H	-1.677945	-1.128766	1.251045
H	-1.927997	-2.846262	1.606034

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	1.719506
F2	C29	1.336115
F3	C29	1.336939
F4	C29	1.341532
O5	C14	1.430298
O5	C19	1.321924
O6	C15	1.354083
O6	C20	1.365447
O7	C30	1.442331
O7	C26	1.313784
O8	C19	1.200961
O9	C26	1.206381
O10	N12	1.212653
O11	N12	1.207826
N12	C16	1.443177
C13	C17	1.383543
C13	C16	1.389355
C13	C19	1.497400
C14	C23	1.513593
C14	C26	1.523097
C14	H32	1.094405
C15	C17	1.389196
C15	C18	1.390553
C16	C21	1.388232
C17	H33	1.081769
C18	H34	1.081380
C18	C21	1.377838
C20	C24	1.388961
C20	C25	1.386555
C21	H35	1.080283
C22	C28	1.390353
C22	C27	1.386457
C22	C29	1.497594
C23	H36	1.088559
C23	H38	1.089259
C23	H37	1.087249
C24	C27	1.385186
C25	C28	1.382719
C25	H39	1.082471
C27	H40	1.081457
C28	H41	1.081471
C30	H42	1.089923
C30	H43	1.088423
C30	C31	1.508854
C31	H46	1.089997
C31	H44	1.088967
C31	H45	1.090526

Solvation input


CPCM Dielectric	-0.04640389Eh
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	-2074.25326157	Eh
Nuclear Repulsion	3424.56194917	Eh
Electronic Energy	-5498.81521074	Eh
One Electron Energy	-9660.26047654	Eh
Two Electron Energy	4161.44526580	Eh
Potential Energy	-4141.78733903	Eh
Kinetic Energy	2067.53407746	Eh
Virial Ratio	2.00324985
Dispersion correction	-0.027972595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.62321	-19.22191	-1.59870
y	-21.18892	23.24378	2.05486
z	1.49488	-0.83314	0.66174
μ [Debye]			6.82801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25326157	Eh
Final Single Point Energy	-2074.28123416
CPCM Dielectric	-0.04640389	Eh
Nuclear Repulsion	3424.56194917	Eh
Dispersion correction	-0.027972595	Eh

Report data

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