lactofen_CONF15_octanol

Title:	lactofen_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363302
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_CONF15_octanol
Cl	-0.267934	1.814887	2.377698
F	-5.378738	0.888265	-1.169135
F	-4.782170	-0.275457	0.539907
F	-5.587685	1.697318	0.812438
O	2.076390	-1.811129	0.346802
O	0.370871	3.197940	-0.165922
O	-0.238090	-4.313625	-0.627146
O	2.383698	-1.639264	-1.870407
O	-0.407084	-2.082405	-0.573392
O	4.882403	-1.072212	-0.306202
O	6.041529	0.702339	-0.053736
N	4.989260	0.130286	-0.201019
C	2.561455	0.292686	-0.483649
C	1.595036	-3.147735	0.242413
C	1.468519	2.410154	-0.224691
C	3.779545	0.915800	-0.247653
C	1.402396	1.047261	-0.481270
C	2.693236	3.035816	-0.014834
C	2.376410	-1.166823	-0.768424
C	-0.868888	2.626684	-0.126054
C	3.848337	2.286517	-0.027900
C	-3.410108	1.536349	-0.052338
C	1.555132	-3.713857	1.649520
C	-1.307465	1.954114	1.012145
C	-1.706860	2.758565	-1.216977
C	0.203483	-3.100408	-0.373058
C	-2.573797	1.403566	1.049851
C	-2.983289	2.221240	-1.180279
C	-4.790338	0.960430	0.026413
C	-1.565932	-4.462331	-1.169895
C	-2.642131	-4.301856	-0.121693
H	2.256199	-3.750011	-0.387036
H	0.454776	0.559666	-0.671689
H	2.733988	4.100343	0.173667
H	4.797640	2.770590	0.151607
H	2.551641	-3.686175	2.089060
H	1.229316	-4.751864	1.631324
H	0.875723	-3.148829	2.288379
H	-1.359187	3.285791	-2.095770
H	-2.896480	0.876562	1.938491
H	-3.623676	2.337876	-2.043206
H	-1.575364	-5.471604	-1.576869
H	-1.705708	-3.765676	-1.997880
H	-2.504589	-5.002018	0.702806
H	-3.608827	-4.515692	-0.580078
H	-2.687497	-3.291024	0.281988

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	1.721843
F2	C29	1.334450
F3	C29	1.338342
F4	C29	1.340374
O5	C14	1.424470
O5	C19	1.322449
O6	C15	1.352365
O6	C20	1.365623
O7	C26	1.315843
O7	C30	1.442170
O8	C19	1.199008
O9	C26	1.203850
O10	N12	1.211810
O11	N12	1.206734
N12	C16	1.443128
C13	C17	1.383043
C13	C16	1.388419
C13	C19	1.498501
C14	C26	1.522322
C14	C23	1.517246
C14	H32	1.093654
C15	C17	1.388410
C15	C18	1.391195
C16	C21	1.389924
C17	H33	1.082586
C18	C21	1.376909
C18	H34	1.081855
C20	C25	1.381920
C20	C24	1.392910
C21	H35	1.080614
C22	C27	1.389917
C22	C29	1.497638
C22	C28	1.386903
C23	H36	1.089492
C23	H38	1.090410
C23	H37	1.088093
C24	C27	1.381348
C25	H39	1.082183
C25	C28	1.385401
C27	H40	1.082376
C28	H41	1.080899
C30	H42	1.088278
C30	H43	1.091066
C30	C31	1.510855
C31	H46	1.089402
C31	H44	1.090387
C31	H45	1.091029

Solvation input


CPCM Dielectric	-0.03522545Eh
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	-2074.26478514	Eh
Nuclear Repulsion	3414.46075156	Eh
Electronic Energy	-5488.72553671	Eh
One Electron Energy	-9642.91036196	Eh
Two Electron Energy	4154.18482525	Eh
Potential Energy	-4141.82352189	Eh
Kinetic Energy	2067.55873675	Eh
Virial Ratio	2.00324346
Dispersion correction	-0.024960348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.59589	-12.51603	-1.92015
y	-27.04854	27.34086	0.29232
z	-3.55931	3.97550	0.41618
μ [Debye]			5.04892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26478514	Eh
Final Single Point Energy	-2074.28974549
CPCM Dielectric	-0.03522545	Eh
Nuclear Repulsion	3414.46075156	Eh
Dispersion correction	-0.024960348	Eh

Report data

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