lactofen_CONF167_octanol

Title:	lactofen_CONF167_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363291
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_CONF167_octanol
Cl	-1.211261	3.861957	-2.069554
F	-5.324490	1.075952	1.728397
F	-5.755729	2.259552	-0.013441
F	-5.178774	0.203010	-0.229795
O	2.227013	-2.151495	0.629956
O	0.430908	2.950933	0.119871
O	0.323410	-4.867230	-0.610393
O	2.434228	-1.843625	-1.580284
O	-0.236985	-2.726032	-0.258946
O	4.941763	-1.333902	0.020674
O	6.067905	0.423344	0.464799
N	5.029552	-0.142805	0.224943
C	2.603886	0.019690	-0.110620
C	1.921966	-3.531698	0.445108
C	1.507077	2.136489	0.139566
C	3.814480	0.636759	0.181581
C	1.444180	0.775666	-0.137177
C	2.723661	2.750057	0.420789
C	2.452386	-1.430410	-0.454329
C	-0.840005	2.474807	0.207139
C	3.877518	1.999960	0.438506
C	-3.501109	1.728603	0.392684
C	1.943326	-4.184604	1.814455
C	-1.749239	2.881086	-0.762458
C	-1.262241	1.679395	1.260560
C	0.544515	-3.639249	-0.190085
C	-3.080918	2.519049	-0.667806
C	-2.589939	1.299823	1.349730
C	-4.940088	1.318901	0.472518
C	-0.968786	-5.186970	-1.162850
C	-2.001342	-5.431175	-0.088646
H	2.665566	-4.002699	-0.203524
H	0.503766	0.295315	-0.377279
H	2.760212	3.811689	0.625098
H	4.819351	2.480300	0.661110
H	1.748152	-5.251584	1.723163
H	1.194441	-3.752143	2.478198
H	2.926146	-4.065430	2.269506
H	-0.559191	1.367108	2.022291
H	-3.773365	2.856258	-1.427398
H	-2.897003	0.681331	2.181846
H	-0.796548	-6.091198	-1.743872
H	-1.281918	-4.401264	-1.851779
H	-2.929489	-5.756227	-0.560465
H	-2.222185	-4.533774	0.488364
H	-1.684648	-6.218058	0.596525

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	1.720473
F2	C29	1.335673
F3	C29	1.336507
F4	C29	1.339936
O5	C14	1.425546
O5	C19	1.321526
O6	C15	1.349758
O6	C20	1.359975
O7	C30	1.441254
O7	C26	1.316618
O8	C19	1.199521
O9	C26	1.203931
O10	N12	1.211670
O11	N12	1.206745
N12	C16	1.444299
C13	C16	1.389854
C13	C17	1.384602
C13	C19	1.497958
C14	C23	1.517186
C14	C26	1.520661
C14	H32	1.093392
C15	C18	1.391269
C15	C17	1.390101
C16	C21	1.388633
C17	H33	1.082943
C18	H34	1.081730
C18	C21	1.376352
C20	C25	1.385879
C20	C24	1.389924
C21	H35	1.080430
C22	C28	1.389252
C22	C29	1.498296
C22	C27	1.387806
C23	H38	1.089591
C23	H37	1.090140
C23	H36	1.088519
C24	C27	1.383257
C25	C28	1.383766
C25	H39	1.082606
C27	H40	1.081745
C28	H41	1.081313
C30	H42	1.088522
C30	H43	1.090875
C30	C31	1.509875
C31	H45	1.089514
C31	H46	1.090385
C31	H44	1.090747

Solvation input


CPCM Dielectric	-0.03644540Eh
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	-2074.26578725	Eh
Nuclear Repulsion	3304.89392780	Eh
Electronic Energy	-5379.15971505	Eh
One Electron Energy	-9423.30573853	Eh
Two Electron Energy	4044.14602348	Eh
Potential Energy	-4141.82023994	Eh
Kinetic Energy	2067.55445269	Eh
Virial Ratio	2.00324603
Dispersion correction	-0.023329314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.38173	-18.57206	-1.19033
y	-39.22086	38.84238	-0.37848
z	8.10001	-6.56106	1.53895
μ [Debye]			5.03795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26578725	Eh
Final Single Point Energy	-2074.28911656
CPCM Dielectric	-0.0364454	Eh
Nuclear Repulsion	3304.8939278	Eh
Dispersion correction	-0.023329314	Eh

Report data

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