lactofen_CONF456_water

Title:	lactofen_CONF456_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363057
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_CONF456_water
Cl	-3.019634	0.456334	2.399951
F	-5.137915	4.681247	-1.708967
F	-6.148430	3.977273	0.053704
F	-4.608329	5.466519	0.219599
O	3.543399	-2.486852	0.171499
O	-1.151553	0.249828	0.204290
O	1.869473	-4.422833	0.075199
O	2.884563	-2.381073	-1.971466
O	3.396840	-6.013156	-0.301723
O	4.914611	-0.265794	-0.924381
O	4.909515	1.657417	0.001299
N	4.347999	0.660061	-0.384186
C	2.271559	-0.647580	-0.461254
C	4.146389	-3.767554	-0.015858
C	0.185124	0.418268	0.059382
C	2.918961	0.557881	-0.204755
C	0.897744	-0.709333	-0.333781
C	0.836360	1.615963	0.327294
C	2.959021	-1.914015	-0.866825
C	-2.013570	1.293466	0.046579
C	2.208069	1.681272	0.188999
C	-3.928734	3.268921	-0.270095
C	5.074305	-4.008384	1.158573
C	-2.997311	1.474506	1.011863
C	-1.981053	2.114541	-1.069346
C	3.094344	-4.861379	-0.102718
C	-3.962014	2.453607	0.853156
C	-2.933109	3.105778	-1.224603
C	-4.956705	4.345674	-0.428462
C	0.779670	-5.364151	-0.005851
C	-0.504974	-4.577809	0.027209
H	4.721035	-3.784805	-0.945917
H	0.369513	-1.635501	-0.525007
H	0.293999	2.495666	0.645916
H	2.713447	2.614973	0.388483
H	5.829528	-3.225004	1.200881
H	5.588923	-4.958352	1.031756
H	4.533790	-4.029585	2.104364
H	-1.222601	1.972757	-1.828357
H	-4.723961	2.570559	1.612291
H	-2.890790	3.731484	-2.104903
H	0.844646	-6.054234	0.836631
H	0.862285	-5.939696	-0.928488
H	-0.603306	-3.997803	0.944550
H	-1.343643	-5.271923	-0.019126
H	-0.583886	-3.903737	-0.825826

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	1.721616
F2	C29	1.336091
F3	C29	1.337315
F4	C29	1.340762
O5	C19	1.322027
O5	C14	1.427900
O6	C20	1.362764
O6	C15	1.355019
O7	C26	1.313121
O7	C30	1.442331
O8	C19	1.201632
O9	C26	1.207351
O10	N12	1.212463
O11	N12	1.207733
N12	C16	1.443879
C13	C17	1.381098
C13	C19	1.496980
C13	C16	1.392141
C14	H32	1.093401
C14	C26	1.520130
C14	C23	1.516020
C15	C18	1.389373
C15	C17	1.390643
C16	C21	1.386513
C17	H33	1.083228
C18	C21	1.380209
C18	H34	1.081459
C20	C24	1.390070
C20	C25	1.385825
C21	H35	1.080277
C22	C27	1.388358
C22	C28	1.388874
C22	C29	1.497064
C23	H36	1.088961
C23	H37	1.087820
C23	H38	1.089553
C24	C27	1.383647
C25	H39	1.082335
C25	C28	1.383136
C27	H40	1.081909
C28	H41	1.080845
C30	C31	1.506565
C30	H43	1.090567
C30	H42	1.090969
C31	H46	1.090077
C31	H45	1.089636
C31	H44	1.089766

Solvation input


CPCM Dielectric	-0.04664945Eh
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	-2074.25534631	Eh
Nuclear Repulsion	3235.96194918	Eh
Electronic Energy	-5310.21729548	Eh
One Electron Energy	-9283.86697898	Eh
Two Electron Energy	3973.64968350	Eh
Potential Energy	-4141.78301829	Eh
Kinetic Energy	2067.52767199	Eh
Virial Ratio	2.00325397
Dispersion correction	-0.023727856	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.22574	-34.27470	-2.04896
y	-41.56574	42.46809	0.90235
z	-0.32193	1.28980	0.96787
μ [Debye]			6.19972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25534631	Eh
Final Single Point Energy	-2074.27907416
CPCM Dielectric	-0.04664945	Eh
Nuclear Repulsion	3235.96194918	Eh
Dispersion correction	-0.023727856	Eh

Report data

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