lactofen_CONF356_octanol

Title:	lactofen_CONF356_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363206
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_CONF356_octanol
Cl	-1.672429	2.110400	3.002241
F	-5.449085	0.402841	-0.639130
F	-5.925314	2.452018	-0.200793
F	-5.263026	1.900795	-2.169893
O	2.897327	-2.341168	-0.044545
O	0.208979	2.560832	0.848031
O	0.845822	-3.627781	0.909364
O	1.324803	-2.003546	-1.602016
O	1.195692	-5.434222	-0.371552
O	4.476532	-0.997551	-1.891121
O	5.754379	0.254877	-0.721751
N	4.664301	-0.122933	-1.075310
C	2.280960	-0.141993	-0.469876
C	2.879449	-3.748482	-0.285567
C	1.265688	1.860007	0.372255
C	3.500639	0.527380	-0.512167
C	1.157120	0.532040	-0.029467
C	2.490009	2.513124	0.349806
C	2.119975	-1.588581	-0.803115
C	-1.046202	2.304167	0.390811
C	3.612350	1.842584	-0.093920
C	-3.655201	1.905120	-0.447403
C	3.970166	-4.362976	0.570252
C	-2.057413	2.106255	1.324953
C	-1.344017	2.294048	-0.961699
C	1.532556	-4.360646	0.057927
C	-3.362606	1.916154	0.910832
C	-2.646612	2.088603	-1.382184
C	-5.071612	1.667963	-0.870135
C	-0.457007	-4.081480	1.320291
C	-1.518290	-3.730192	0.304791
H	3.079323	-3.946571	-1.341976
H	0.210806	0.008790	0.029335
H	2.561380	3.545464	0.665099
H	4.558409	2.362852	-0.144932
H	3.781353	-4.216223	1.633619
H	4.935098	-3.922896	0.320501
H	4.031561	-5.432311	0.374849
H	-0.561907	2.458057	-1.692079
H	-4.136223	1.769036	1.653450
H	-2.854672	2.086118	-2.442690
H	-0.637906	-3.565998	2.262025
H	-0.433836	-5.152962	1.523744
H	-1.376688	-4.253432	-0.640440
H	-1.544641	-2.657761	0.108856
H	-2.493150	-4.018486	0.700255

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	1.720908
F2	C29	1.340292
F3	C29	1.338495
F4	C29	1.334249
O5	C19	1.321398
O5	C14	1.427916
O6	C20	1.360296
O6	C15	1.354309
O7	C26	1.316678
O7	C30	1.439468
O8	C19	1.201140
O9	C26	1.204365
O10	N12	1.210686
O11	N12	1.206654
N12	C16	1.447117
C13	C16	1.391929
C13	C17	1.382497
C13	C19	1.493178
C14	H32	1.093247
C14	C23	1.516474
C14	C26	1.518833
C15	C18	1.387814
C15	C17	1.391641
C16	C21	1.384620
C17	H33	1.082940
C18	C21	1.380640
C18	H34	1.081771
C20	C24	1.390805
C20	C25	1.384947
C21	H35	1.080883
C22	C28	1.387348
C22	C27	1.389437
C22	C29	1.497052
C23	H37	1.089559
C23	H38	1.088774
C23	H36	1.089925
C24	C27	1.382448
C25	C28	1.384113
C25	H39	1.082613
C27	H40	1.082409
C28	H41	1.080726
C30	C31	1.510286
C30	H42	1.088719
C30	H43	1.090873
C31	H46	1.090806
C31	H45	1.090501
C31	H44	1.089630

Solvation input


CPCM Dielectric	-0.03750171Eh
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	-2074.26495855	Eh
Nuclear Repulsion	3327.42440937	Eh
Electronic Energy	-5401.68936792	Eh
One Electron Energy	-9467.20173538	Eh
Two Electron Energy	4065.51236746	Eh
Potential Energy	-4141.82470589	Eh
Kinetic Energy	2067.55974734	Eh
Virial Ratio	2.00324306
Dispersion correction	-0.024359579	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.26480	-26.65403	-0.38922
y	-29.66007	31.51568	1.85561
z	1.79106	-0.39209	1.39898
μ [Debye]			5.98911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26495855	Eh
Final Single Point Energy	-2074.28931813
CPCM Dielectric	-0.03750171	Eh
Nuclear Repulsion	3327.42440937	Eh
Dispersion correction	-0.024359579	Eh

Report data

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