lactofen_CONF82_water

Title:	lactofen_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363036
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_CONF82_water
Cl	-0.746475	1.395818	2.425302
F	-5.795365	1.403308	0.515977
F	-5.579875	1.257849	-1.620441
F	-5.058315	-0.408996	-0.366447
O	2.592513	-2.031572	0.233787
O	0.196540	2.981008	0.119662
O	0.100376	-2.498985	0.649602
O	1.744523	-1.725924	-1.816555
O	0.177028	-4.571046	-0.209691
O	4.819899	-0.971170	-1.138910
O	5.895728	0.539663	-0.078085
N	4.873761	0.070043	-0.519823
C	2.425375	0.157641	-0.532149
C	2.228154	-3.413143	0.200167
C	1.302649	2.217781	-0.042055
C	3.641944	0.793621	-0.319258
C	1.250998	0.878196	-0.408176
C	2.523296	2.848659	0.175928
C	2.253772	-1.298882	-0.814245
C	-1.046682	2.429997	-0.044617
C	3.693447	2.135700	0.031442
C	-3.612164	1.447350	-0.340538
C	2.805726	-4.063337	1.440899
C	-1.630391	1.687751	0.978507
C	-1.740689	2.664473	-1.215390
C	0.714747	-3.560069	0.169861
C	-2.912921	1.194226	0.834312
C	-3.029679	2.178103	-1.364595
C	-5.011150	0.927214	-0.459772
C	-1.339416	-2.439124	0.614694
C	-1.840546	-2.006466	-0.742474
H	2.632632	-3.891845	-0.694332
H	0.305306	0.381158	-0.582829
H	2.553175	3.895277	0.446557
H	4.640883	2.635000	0.176160
H	3.890019	-3.961257	1.445060
H	2.571315	-5.126093	1.439426
H	2.405311	-3.620859	2.352469
H	-1.277433	3.239447	-2.006016
H	-3.356155	0.621946	1.639640
H	-3.559410	2.381159	-2.284224
H	-1.597436	-1.704672	1.376068
H	-1.761666	-3.398113	0.915887
H	-1.582964	-2.721185	-1.524054
H	-1.449350	-1.027255	-1.021140
H	-2.926581	-1.933082	-0.708918

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	1.720392
F2	C29	1.339308
F3	C29	1.334136
F4	C29	1.340295
O5	C14	1.429205
O5	C19	1.322857
O6	C15	1.353567
O6	C20	1.369745
O7	C30	1.441459
O7	C26	1.316625
O8	C19	1.202632
O9	C26	1.206348
O10	N12	1.212557
O11	N12	1.208343
N12	C16	1.442624
C13	C16	1.389184
C13	C17	1.383376
C13	C19	1.493481
C14	C23	1.515176
C14	C26	1.520824
C14	H32	1.092193
C15	C18	1.391223
C15	C17	1.389676
C16	C21	1.388099
C17	H33	1.082536
C18	C21	1.377839
C18	H34	1.081454
C20	C24	1.392274
C20	C25	1.381063
C21	H35	1.080684
C22	C29	1.497304
C22	C27	1.390426
C22	C28	1.386355
C23	H36	1.089095
C23	H38	1.089531
C23	H37	1.088302
C24	C27	1.381753
C25	C28	1.385754
C25	H39	1.081800
C27	H40	1.082827
C28	H41	1.080539
C30	H42	1.088891
C30	H43	1.090262
C30	C31	1.510043
C31	H45	1.090662
C31	H44	1.089972
C31	H46	1.089029

Solvation input


CPCM Dielectric	-0.04634723Eh
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	-2074.25513082	Eh
Nuclear Repulsion	3474.31735689	Eh
Electronic Energy	-5548.57248771	Eh
One Electron Energy	-9760.45611888	Eh
Two Electron Energy	4211.88363117	Eh
Potential Energy	-4141.79181357	Eh
Kinetic Energy	2067.53668275	Eh
Virial Ratio	2.00324949
Dispersion correction	-0.029143259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.14974	-19.58253	-1.43279
y	-17.51731	20.09462	2.57731
z	-0.88410	1.95226	1.06817
μ [Debye]			7.97184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25513082	Eh
Final Single Point Energy	-2074.28427408
CPCM Dielectric	-0.04634723	Eh
Nuclear Repulsion	3474.31735689	Eh
Dispersion correction	-0.029143259	Eh

Report data

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