lactofen_CONF106_octanol

Title:	lactofen_CONF106_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363330
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_CONF106_octanol
Cl	-1.065262	3.659835	-2.017422
F	-5.220564	0.657827	1.400983
F	-5.376799	1.044770	-0.708794
F	-4.435434	-0.758282	-0.008844
O	2.205404	-2.053987	0.518617
O	0.499861	2.988915	0.345288
O	-0.416355	-4.254344	-0.386377
O	2.450226	-1.705049	-1.685391
O	-0.339257	-2.026118	-0.191597
O	5.001681	-1.271056	-0.096235
O	6.168823	0.473424	0.293854
N	5.113827	-0.081615	0.106810
C	2.687873	0.109004	-0.158786
C	1.620518	-3.336686	0.313773
C	1.598961	2.207155	0.248983
C	3.906096	0.707824	0.130624
C	1.533247	0.868333	-0.113457
C	2.823586	2.807492	0.525058
C	2.482390	-1.322661	-0.549639
C	-0.732809	2.402061	0.338108
C	3.976741	2.056498	0.459400
C	-3.241824	1.239886	0.273942
C	1.703862	-4.089558	1.628109
C	-1.585481	2.646751	-0.727868
C	-1.140623	1.583151	1.380495
C	0.177830	-3.111690	-0.120622
C	-2.848148	2.075245	-0.758876
C	-2.389718	0.995132	1.346023
C	-4.572197	0.553097	0.235606
C	-1.807415	-4.237432	-0.766400
C	-2.725032	-4.067600	0.420896
H	2.153714	-3.889416	-0.464752
H	0.588329	0.400880	-0.354314
H	2.868700	3.853633	0.796566
H	4.926041	2.523058	0.680112
H	2.743935	-4.167987	1.943014
H	1.318915	-5.100195	1.507683
H	1.136402	-3.594280	2.416216
H	-0.473880	1.399364	2.213266
H	-3.497213	2.280927	-1.598610
H	-2.686326	0.348323	2.161081
H	-1.965645	-5.205460	-1.238149
H	-1.976122	-3.465790	-1.518836
H	-3.757246	-4.163967	0.081580
H	-2.622567	-3.091665	0.893425
H	-2.550320	-4.838607	1.171795

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	1.720441
F2	C29	1.337704
F3	C29	1.334548
F4	C29	1.340960
O5	C14	1.424559
O5	C19	1.323907
O6	C15	1.352200
O6	C20	1.365256
O7	C26	1.315044
O7	C30	1.442134
O8	C19	1.198828
O9	C26	1.204526
O10	N12	1.211847
O11	N12	1.206677
N12	C16	1.443051
C13	C16	1.387952
C13	C17	1.382677
C13	C19	1.498217
C14	C26	1.523375
C14	C23	1.516984
C14	H32	1.093577
C15	C17	1.388570
C15	C18	1.391520
C16	C21	1.389966
C17	H33	1.081385
C18	C21	1.377704
C18	H34	1.081741
C20	C25	1.386902
C20	C24	1.386805
C21	H35	1.080538
C22	C29	1.497679
C22	C28	1.391167
C22	C27	1.385467
C23	H36	1.089527
C23	H38	1.090149
C23	H37	1.088152
C24	C27	1.386329
C25	H39	1.082512
C25	C28	1.381012
C27	H40	1.081084
C28	H41	1.081969
C30	H43	1.090896
C30	H42	1.088422
C30	C31	1.510144
C31	H44	1.090820
C31	H45	1.089143
C31	H46	1.090333

Solvation input


CPCM Dielectric	-0.03511317Eh
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	-2074.26385842	Eh
Nuclear Repulsion	3402.91882270	Eh
Electronic Energy	-5477.18268112	Eh
One Electron Energy	-9619.46649350	Eh
Two Electron Energy	4142.28381238	Eh
Potential Energy	-4141.82650039	Eh
Kinetic Energy	2067.56264197	Eh
Virial Ratio	2.00324112
Dispersion correction	-0.025308070	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.81415	-13.61260	-1.79844
y	-30.85663	30.60506	-0.25157
z	10.60689	-8.88282	1.72406
μ [Debye]			6.36470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26385842	Eh
Final Single Point Energy	-2074.28916649
CPCM Dielectric	-0.03511317	Eh
Nuclear Repulsion	3402.9188227	Eh
Dispersion correction	-0.025308070	Eh

Report data

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