lactofen_CONF261_octanol

Title:	lactofen_CONF261_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363238
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_CONF261_octanol
Cl	-1.689573	1.384430	-2.231596
F	-5.827923	4.637853	-0.796781
F	-5.184127	5.439320	1.091685
F	-4.102939	5.914657	-0.707113
O	2.887097	-2.700089	0.895347
O	-1.494554	0.378962	0.531125
O	2.499107	-6.093321	-0.043795
O	2.593810	-2.507522	-1.318317
O	0.982870	-4.512662	0.407056
O	4.593056	-0.576536	-0.110482
O	4.610447	1.535183	0.192192
N	4.034717	0.479015	0.094504
C	1.901106	-0.738598	0.106230
C	3.323292	-4.049945	0.746681
C	-0.148399	0.468201	0.433760
C	2.596472	0.462523	0.220550
C	0.524887	-0.729793	0.216320
C	0.549733	1.663757	0.554801
C	2.532432	-2.060869	-0.206332
C	-2.256351	1.504118	0.402225
C	1.925464	1.653934	0.447393
C	-3.870652	3.733897	0.131462
C	3.881295	-4.498059	2.084215
C	-2.447373	2.080248	-0.851367
C	-2.879604	2.041162	1.512268
C	2.123185	-4.893305	0.342731
C	-3.250786	3.194354	-0.989849
C	-3.694583	3.154976	1.379140
C	-4.746816	4.933206	-0.062155
C	1.470377	-7.041039	-0.395740
C	2.141681	-8.340778	-0.754004
H	4.098959	-4.118421	-0.020949
H	-0.038456	-1.650460	0.125180
H	0.041918	2.601872	0.734739
H	2.467820	2.583696	0.540491
H	4.257472	-5.516849	2.008947
H	3.124165	-4.466538	2.868008
H	4.714060	-3.858753	2.375542
H	-2.730225	1.583706	2.481739
H	-3.389419	3.629603	-1.971210
H	-4.173481	3.558249	2.260321
H	0.895017	-6.650766	-1.236954
H	0.792893	-7.170695	0.450251
H	1.376588	-9.074308	-1.008364
H	2.719154	-8.740350	0.080189
H	2.799719	-8.234231	-1.616377

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	1.721469
F2	C29	1.340038
F3	C29	1.333694
F4	C29	1.339326
O5	C19	1.322152
O5	C14	1.426352
O6	C15	1.352619
O6	C20	1.364890
O7	C30	1.442331
O7	C26	1.315583
O8	C19	1.199907
O9	C26	1.203887
O10	N12	1.211590
O11	N12	1.206855
N12	C16	1.443852
C13	C19	1.498222
C13	C16	1.392586
C13	C17	1.380643
C14	C23	1.516961
C14	C26	1.521410
C14	H32	1.093437
C15	C18	1.389746
C15	C17	1.391324
C16	C21	1.386063
C17	H33	1.083185
C18	H34	1.081810
C18	C21	1.379952
C20	C25	1.381686
C20	C24	1.392806
C21	H35	1.080405
C22	C29	1.497829
C22	C28	1.386669
C22	C27	1.390208
C23	H38	1.089533
C23	H36	1.088626
C23	H37	1.090216
C24	C27	1.380537
C25	C28	1.386541
C25	H39	1.082337
C27	H40	1.082465
C28	H41	1.080950
C30	C31	1.506095
C30	H42	1.091326
C30	H43	1.091557
C31	H44	1.090015
C31	H45	1.090418
C31	H46	1.089979

Solvation input


CPCM Dielectric	-0.03731236Eh
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	-2074.26660427	Eh
Nuclear Repulsion	3206.69081891	Eh
Electronic Energy	-5280.95742319	Eh
One Electron Energy	-9227.04042046	Eh
Two Electron Energy	3946.08299728	Eh
Potential Energy	-4141.81493959	Eh
Kinetic Energy	2067.54833532	Eh
Virial Ratio	2.00324939
Dispersion correction	-0.022942501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.68024	-33.89786	-1.21762
y	-59.43275	58.48460	-0.94815
z	11.06213	-9.27846	1.78367
μ [Debye]			5.99513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26660427	Eh
Final Single Point Energy	-2074.28954678
CPCM Dielectric	-0.03731236	Eh
Nuclear Repulsion	3206.69081891	Eh
Dispersion correction	-0.022942501	Eh

Report data

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