lactofen_CONF190_water

Title:	lactofen_CONF190_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363122
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_CONF190_water
Cl	-1.787920	1.022190	2.139191
F	-4.620590	5.405608	1.529588
F	-5.001919	5.666374	-0.570145
F	-6.175739	4.274185	0.568388
O	2.584720	-2.644530	0.643408
O	-1.457503	0.479740	-0.742967
O	2.931744	-5.966661	-0.492826
O	2.978104	-2.510874	-1.558898
O	1.104257	-4.669298	-0.394728
O	4.586611	-0.596107	0.048158
O	4.626667	1.536973	0.070730
N	4.041099	0.485006	-0.023923
C	1.928189	-0.692303	-0.434741
C	3.134253	-3.961863	0.688385
C	-0.117331	0.553355	-0.562801
C	2.613218	0.502326	-0.227369
C	0.559246	-0.662438	-0.602273
C	0.569778	1.745206	-0.367316
C	2.589785	-2.031238	-0.527183
C	-2.249998	1.558864	-0.459804
C	1.939673	1.713355	-0.199428
C	-3.960818	3.659798	0.095310
C	3.141478	-4.395662	2.141343
C	-2.514351	1.912704	0.859191
C	-2.841130	2.256364	-1.497097
C	2.263537	-4.888353	-0.143230
C	-3.366997	2.964591	1.141311
C	-3.705135	3.302987	-1.221977
C	-4.934836	4.755611	0.404591
C	2.261446	-6.981577	-1.268796
C	2.235935	-6.632747	-2.737872
H	4.153328	-3.953033	0.294252
H	0.005354	-1.580045	-0.758189
H	0.060058	2.698946	-0.346704
H	2.471909	2.640693	-0.045455
H	3.578061	-5.388811	2.229203
H	2.134207	-4.422944	2.556262
H	3.748726	-3.711654	2.732588
H	-2.631640	1.971414	-2.519480
H	-3.560121	3.224516	2.173710
H	-4.164314	3.830442	-2.046645
H	1.258668	-7.151110	-0.875605
H	2.846061	-7.882630	-1.095871
H	1.799746	-7.466107	-3.289210
H	3.241839	-6.469053	-3.124271
H	1.634953	-5.747843	-2.943859

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	1.720208
F2	C29	1.336737
F3	C29	1.335702
F4	C29	1.341060
O5	C19	1.321528
O5	C14	1.428067
O6	C15	1.354230
O6	C20	1.368480
O7	C26	1.315852
O7	C30	1.442735
O8	C19	1.202197
O9	C26	1.206303
O10	N12	1.213089
O11	N12	1.207677
N12	C16	1.442406
C13	C19	1.496329
C13	C16	1.392626
C13	C17	1.379480
C14	C26	1.519248
C14	C23	1.516351
C14	H32	1.092672
C15	C18	1.389547
C15	C17	1.391929
C16	C21	1.386014
C17	H33	1.083101
C18	H34	1.081600
C18	C21	1.380512
C20	C24	1.390983
C20	C25	1.382722
C21	H35	1.080249
C22	C27	1.389264
C22	C29	1.498390
C22	C28	1.388500
C23	H38	1.089122
C23	H36	1.088425
C23	H37	1.089723
C24	C27	1.383135
C25	H39	1.081827
C25	C28	1.384780
C27	H40	1.081991
C28	H41	1.081264
C30	H43	1.087922
C30	C31	1.510138
C30	H42	1.090369
C31	H44	1.090286
C31	H45	1.089928
C31	H46	1.089342

Solvation input


CPCM Dielectric	-0.04459792Eh
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	-2074.25599288	Eh
Nuclear Repulsion	3221.17964638	Eh
Electronic Energy	-5295.43563926	Eh
One Electron Energy	-9256.06494544	Eh
Two Electron Energy	3960.62930618	Eh
Potential Energy	-4141.78488152	Eh
Kinetic Energy	2067.52888864	Eh
Virial Ratio	2.00325369
Dispersion correction	-0.023315317	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.26055	-34.57693	-1.31638
y	-52.79393	52.35740	-0.43653
z	-10.93465	10.92842	-0.00623
μ [Debye]			3.52518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25599288	Eh
Final Single Point Energy	-2074.2793082
CPCM Dielectric	-0.04459792	Eh
Nuclear Repulsion	3221.17964638	Eh
Dispersion correction	-0.023315317	Eh

Report data

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