lactofen_CONF108_octanol

Title:	lactofen_CONF108_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363328
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_CONF108_octanol
Cl	-1.056067	3.573384	-2.106088
F	-5.220153	0.851400	1.565596
F	-5.432795	1.211397	-0.543322
F	-4.513273	-0.603290	0.153419
O	2.131475	-2.031171	0.560621
O	0.514305	3.037153	0.285036
O	-0.295751	-4.421549	-0.422180
O	2.460314	-1.733797	-1.639720
O	-0.358263	-2.186231	-0.348373
O	4.957963	-1.296919	-0.023564
O	6.146279	0.447569	0.293912
N	5.084489	-0.101537	0.128948
C	2.658962	0.111289	-0.144503
C	1.627424	-3.350364	0.370392
C	1.599543	2.234622	0.207773
C	3.886241	0.703267	0.123392
C	1.512816	0.884890	-0.109991
C	2.833668	2.827950	0.453997
C	2.452148	-1.326853	-0.512072
C	-0.727989	2.473120	0.326267
C	3.976367	2.060264	0.408616
C	-3.263627	1.369807	0.368402
C	1.656042	-4.041727	1.720453
C	-1.586416	2.661927	-0.746525
C	-1.141406	1.738573	1.426943
C	0.212314	-3.232657	-0.178644
C	-2.861156	2.118328	-0.726407
C	-2.405567	1.181594	1.447242
C	-4.610551	0.713882	0.383445
C	-1.648323	-4.506796	-0.914584
C	-2.673498	-4.322118	0.179276
H	2.246870	-3.902282	-0.342393
H	0.559175	0.423399	-0.329869
H	2.893685	3.882257	0.688707
H	4.932401	2.520260	0.613539
H	2.673633	-4.050085	2.109685
H	1.332630	-5.075925	1.621784
H	1.009249	-3.544080	2.443293
H	-0.469052	1.598349	2.263961
H	-3.513826	2.277546	-1.573675
H	-2.707383	0.601486	2.309207
H	-1.714505	-5.507694	-1.336931
H	-1.792601	-3.790903	-1.725101
H	-2.681915	-3.309117	0.579862
H	-2.511487	-5.021872	0.999702
H	-3.663626	-4.520560	-0.233499

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	1.720592
F2	C29	1.337164
F3	C29	1.335104
F4	C29	1.340641
O5	C14	1.424965
O5	C19	1.322711
O6	C15	1.351949
O6	C20	1.364964
O7	C26	1.315638
O7	C30	1.441936
O8	C19	1.198858
O9	C26	1.203899
O10	N12	1.211696
O11	N12	1.206702
N12	C16	1.443447
C13	C17	1.383221
C13	C16	1.388675
C13	C19	1.498710
C14	C26	1.522443
C14	C23	1.517058
C14	H32	1.093796
C15	C17	1.389342
C15	C18	1.391305
C16	C21	1.389574
C17	H33	1.082013
C18	C21	1.377375
C18	H34	1.081783
C20	C25	1.386348
C20	C24	1.386877
C21	H35	1.080551
C22	C29	1.498222
C22	C28	1.391254
C22	C27	1.385956
C23	H36	1.089524
C23	H38	1.090180
C23	H37	1.088070
C24	C27	1.385953
C25	C28	1.381572
C25	H39	1.082738
C27	H40	1.081292
C28	H41	1.081944
C30	H43	1.090989
C30	H42	1.088372
C30	C31	1.510503
C31	H46	1.090924
C31	H44	1.089363
C31	H45	1.090414

Solvation input


CPCM Dielectric	-0.03583251Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2074.26474325	Eh
Nuclear Repulsion	3381.52651311	Eh
Electronic Energy	-5455.79125636	Eh
One Electron Energy	-9576.71871592	Eh
Two Electron Energy	4120.92745956	Eh
Potential Energy	-4141.81939934	Eh
Kinetic Energy	2067.55465609	Eh
Virial Ratio	2.00324542
Dispersion correction	-0.024590276	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.33356	-14.02213	-1.68857
y	-31.95049	31.76324	-0.18725
z	9.61299	-7.87804	1.73494
μ [Debye]			6.17211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26474325	Eh
Final Single Point Energy	-2074.28933353
CPCM Dielectric	-0.03583251	Eh
Nuclear Repulsion	3381.52651311	Eh
Dispersion correction	-0.024590276	Eh

Report data

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