lactofen_CONF45_octanol

Title:	lactofen_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363192
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_CONF45_octanol
Cl	-0.544808	2.666770	-2.252429
F	-5.419904	1.223304	-1.128669
F	-5.271967	0.329478	0.823164
F	-5.783328	2.405970	0.630883
O	2.177127	-1.925115	1.032080
O	0.343965	3.110076	0.522732
O	0.196450	-4.695813	0.097780
O	2.091523	-1.826078	-1.204097
O	-0.392129	-2.574734	0.516865
O	4.795198	-1.185340	-0.118993
O	5.931817	0.603762	-0.369475
N	4.892198	0.021025	-0.180756
C	2.455475	0.164385	0.048517
C	1.846085	-3.312498	1.007829
C	1.409551	2.300652	0.338390
C	3.688948	0.800160	-0.012021
C	1.308614	0.919028	0.227361
C	2.648543	2.931935	0.282389
C	2.258823	-1.308937	-0.134069
C	-0.926872	2.626104	0.412210
C	3.787680	2.180708	0.105142
C	-3.561095	1.816844	0.200220
C	1.964344	-3.828279	2.429424
C	-1.490071	2.406757	-0.838607
C	-1.676404	2.420826	1.557761
C	0.420595	-3.462928	0.500133
C	-2.810349	2.002462	-0.949958
C	-2.995699	2.022159	1.453981
C	-5.008268	1.438903	0.122352
C	-1.122135	-5.041379	-0.370709
C	-1.353080	-4.599840	-1.796601
H	2.534993	-3.854101	0.354563
H	0.348819	0.419278	0.279623
H	2.713137	4.007745	0.376583
H	4.747994	2.674268	0.064403
H	2.981230	-3.689619	2.795264
H	1.743872	-4.894142	2.458280
H	1.275741	-3.315104	3.100834
H	-1.226456	2.591244	2.527199
H	-3.232209	1.847142	-1.933515
H	-3.572979	1.877395	2.357889
H	-1.875900	-4.632449	0.303818
H	-1.158046	-6.126580	-0.293553
H	-0.593160	-5.003557	-2.466331
H	-1.367700	-3.515422	-1.899867
H	-2.321412	-4.976803	-2.128432

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	1.720471
F2	C29	1.334534
F3	C29	1.338469
F4	C29	1.339605
O5	C14	1.426537
O5	C19	1.321459
O6	C15	1.350786
O6	C20	1.364357
O7	C30	1.441376
O7	C26	1.316106
O8	C19	1.200160
O9	C26	1.204030
O10	N12	1.211833
O11	N12	1.206650
N12	C16	1.443376
C13	C17	1.384472
C13	C16	1.389003
C13	C19	1.497560
C14	C23	1.516887
C14	C26	1.520660
C14	H32	1.093016
C15	C17	1.389748
C15	C18	1.391674
C16	C21	1.389024
C17	H33	1.083369
C18	H34	1.081856
C18	C21	1.376006
C20	C25	1.384278
C20	C24	1.389190
C21	H35	1.080493
C22	C29	1.497736
C22	C27	1.385995
C22	C28	1.390591
C23	H36	1.089552
C23	H38	1.090098
C23	H37	1.088809
C24	C27	1.385275
C25	C28	1.382116
C25	H39	1.082269
C27	H40	1.081422
C28	H41	1.082247
C30	H43	1.088533
C30	H42	1.091042
C30	C31	1.510450
C31	H45	1.089422
C31	H44	1.090415
C31	H46	1.090816

Solvation input


CPCM Dielectric	-0.03609999Eh
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	-2074.26616546	Eh
Nuclear Repulsion	3351.06350558	Eh
Electronic Energy	-5425.32967105	Eh
One Electron Energy	-9516.12404081	Eh
Two Electron Energy	4090.79436977	Eh
Potential Energy	-4141.82198243	Eh
Kinetic Energy	2067.55581696	Eh
Virial Ratio	2.00324555
Dispersion correction	-0.023920644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.40861	-18.69679	-1.28818
y	-33.12806	33.23350	0.10544
z	8.42507	-6.72541	1.69966
μ [Debye]			5.42741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26616546	Eh
Final Single Point Energy	-2074.29008611
CPCM Dielectric	-0.03609999	Eh
Nuclear Repulsion	3351.06350558	Eh
Dispersion correction	-0.023920644	Eh

Report data

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