lactofen_CONF315_water

Title:	lactofen_CONF315_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363074
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_CONF315_water
Cl	-1.263864	1.965205	-2.836685
F	-5.629824	2.224515	1.232692
F	-5.655568	0.744900	-0.327682
F	-5.022411	0.210263	1.657465
O	2.841229	-2.225272	-0.385487
O	0.280246	2.789500	-0.500312
O	0.507984	-3.180957	-1.155795
O	1.520258	-1.974402	1.406118
O	0.729235	-4.968815	0.179256
O	5.911246	0.318984	0.362728
O	4.707211	-1.119304	1.386726
N	4.842423	-0.118010	0.716778
C	2.418087	-0.052567	0.341144
C	2.668725	-3.650592	-0.364264
C	1.361187	2.027135	-0.211625
C	3.647082	0.597727	0.337735
C	1.269042	0.668503	0.071245
C	2.595158	2.666810	-0.234487
C	2.234399	-1.518663	0.551287
C	-0.971501	2.333306	-0.188259
C	3.739615	1.949361	0.042035
C	-3.554654	1.540433	0.389988
C	3.444352	-4.326993	0.743765
C	-1.825033	1.946755	-1.210565
C	-1.401327	2.300054	1.128636
C	1.187730	-4.008314	-0.385824
C	-3.125109	1.558406	-0.927110
C	-2.692466	1.904511	1.419284
C	-4.966129	1.174352	0.730625
C	-0.922280	-3.322107	-1.253021
C	-1.627907	-2.635450	-0.108311
H	3.078208	-3.968728	-1.326269
H	0.314164	0.157542	0.057483
H	2.655641	3.724394	-0.452122
H	4.693764	2.456440	0.057360
H	3.039556	-4.133773	1.734665
H	4.483414	-4.001884	0.718485
H	3.442089	-5.403259	0.578840
H	-0.726924	2.596215	1.921314
H	-3.778815	1.274113	-1.739590
H	-3.017720	1.892393	2.450929
H	-1.192231	-4.376117	-1.320883
H	-1.176354	-2.850135	-2.199932
H	-1.357089	-1.580654	-0.048765
H	-1.417960	-3.107251	0.851041
H	-2.703954	-2.691220	-0.275840

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	1.720325
F2	C29	1.339927
F3	C29	1.334080
F4	C29	1.338532
O5	C19	1.321016
O5	C14	1.435878
O6	C20	1.368342
O6	C15	1.353874
O7	C26	1.318874
O7	C30	1.440497
O8	C19	1.203508
O9	C26	1.205029
O10	N12	1.207766
O11	N12	1.212313
N12	C16	1.443881
C13	C17	1.383146
C13	C16	1.390440
C13	C19	1.492427
C14	H32	1.092859
C14	C26	1.523738
C14	C23	1.512231
C15	C17	1.390822
C15	C18	1.390105
C16	C21	1.386692
C17	H33	1.083080
C18	H34	1.081438
C18	C21	1.378760
C20	C24	1.386740
C20	C25	1.385665
C21	H35	1.080631
C22	C28	1.391176
C22	C27	1.385489
C22	C29	1.497435
C23	H38	1.088831
C23	H37	1.089029
C23	H36	1.087693
C24	C27	1.386131
C25	C28	1.381293
C25	H39	1.082067
C27	H40	1.080869
C28	H41	1.081771
C30	C31	1.509890
C30	H42	1.090145
C30	H43	1.088095
C31	H45	1.089509
C31	H44	1.090634
C31	H46	1.090437

Solvation input


CPCM Dielectric	-0.04642827Eh
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	-2074.25289852	Eh
Nuclear Repulsion	3400.10351715	Eh
Electronic Energy	-5474.35641567	Eh
One Electron Energy	-9612.62347617	Eh
Two Electron Energy	4138.26706050	Eh
Potential Energy	-4141.78927033	Eh
Kinetic Energy	2067.53637182	Eh
Virial Ratio	2.00324857
Dispersion correction	-0.026743406	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.46926	-23.33748	-0.86822
y	-23.56136	25.74879	2.18743
z	2.61130	-3.89492	-1.28362
μ [Debye]			6.81387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25289852	Eh
Final Single Point Energy	-2074.27964192
CPCM Dielectric	-0.04642827	Eh
Nuclear Repulsion	3400.10351715	Eh
Dispersion correction	-0.026743406	Eh

Report data

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