lactofen_CONF252_water

Title:	lactofen_CONF252_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363088
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_CONF252_water
Cl	-1.978482	1.075527	2.184819
F	-5.383269	4.983422	1.542201
F	-4.067754	6.163270	0.320139
F	-5.754908	5.175319	-0.568120
O	2.470834	-2.716050	0.527941
O	-1.555084	0.540649	-0.679147
O	2.762813	-6.027587	-0.674984
O	2.806628	-2.485848	-1.676596
O	0.962278	-4.704023	-0.530351
O	4.477727	-0.679150	-0.015075
O	4.558273	1.450270	0.087713
N	3.950616	0.413385	-0.031053
C	1.808651	-0.709186	-0.447826
C	3.030117	-4.029536	0.505581
C	-0.213019	0.580282	-0.505676
C	2.519349	0.463642	-0.201861
C	0.439197	-0.646300	-0.598712
C	0.499085	1.749448	-0.266724
C	2.449004	-2.051652	-0.614210
C	-2.309765	1.653757	-0.423300
C	1.869699	1.684658	-0.115911
C	-3.939297	3.829699	0.081343
C	3.117362	-4.504809	1.942894
C	-2.612099	2.009254	0.885526
C	-2.818373	2.389234	-1.477972
C	2.123790	-4.939356	-0.304922
C	-3.424522	3.099378	1.143535
C	-3.637582	3.476306	-1.227711
C	-4.790108	5.034623	0.346547
C	2.031630	-7.033538	-1.407260
C	2.996532	-8.133191	-1.764407
H	4.027290	-4.002601	0.059472
H	-0.133916	-1.545595	-0.787937
H	0.008662	2.711101	-0.201794
H	2.420954	2.594673	0.071004
H	3.752055	-3.834343	2.520616
H	3.562419	-5.497327	1.978784
H	2.133770	-4.550029	2.409665
H	-2.579264	2.103447	-2.493482
H	-3.645992	3.359731	2.169438
H	-4.030061	4.037210	-2.064672
H	1.601718	-6.584022	-2.303575
H	1.216557	-7.408692	-0.786354
H	2.463905	-8.900397	-2.325505
H	3.421180	-8.603730	-0.877845
H	3.809670	-7.767575	-2.391343

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	1.720895
F2	C29	1.335683
F3	C29	1.340275
F4	C29	1.336881
O5	C19	1.321518
O5	C14	1.427776
O6	C15	1.353810
O6	C20	1.368945
O7	C26	1.315121
O7	C30	1.443189
O8	C19	1.202117
O9	C26	1.206362
O10	N12	1.213150
O11	N12	1.207677
N12	C16	1.442299
C13	C16	1.393239
C13	C19	1.496646
C13	C17	1.379176
C14	H32	1.092745
C14	C23	1.516366
C14	C26	1.518590
C15	C18	1.389654
C15	C17	1.392316
C16	C21	1.385753
C17	H33	1.083049
C18	H34	1.081438
C18	C21	1.380408
C20	C24	1.389536
C20	C25	1.382730
C21	H35	1.080253
C22	C27	1.388025
C22	C29	1.498684
C22	C28	1.389079
C23	H37	1.088327
C23	H38	1.089667
C23	H36	1.089093
C24	C27	1.383824
C25	H39	1.081715
C25	C28	1.384001
C27	H40	1.081346
C28	H41	1.081276
C30	C31	1.505930
C30	H42	1.090995
C30	H43	1.091150
C31	H46	1.089916
C31	H45	1.089828
C31	H44	1.089554

Solvation input


CPCM Dielectric	-0.04532751Eh
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	-2074.25723399	Eh
Nuclear Repulsion	3199.46417846	Eh
Electronic Energy	-5273.72141245	Eh
One Electron Energy	-9212.49876063	Eh
Two Electron Energy	3938.77734818	Eh
Potential Energy	-4141.79135466	Eh
Kinetic Energy	2067.53412067	Eh
Virial Ratio	2.00325175
Dispersion correction	-0.022812626	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.62418	-35.91271	-1.28853
y	-58.01713	57.48490	-0.53223
z	-8.79530	8.91207	0.11677
μ [Debye]			3.55599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25723399	Eh
Final Single Point Energy	-2074.28004662
CPCM Dielectric	-0.04532751	Eh
Nuclear Repulsion	3199.46417846	Eh
Dispersion correction	-0.022812626	Eh

Report data

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