lactofen_CONF71_octanol

Title:	lactofen_CONF71_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363166
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_CONF71_octanol
Cl	-0.419495	3.004605	-2.189767
F	-5.719203	2.718403	-0.491664
F	-5.154990	0.818999	-1.316630
F	-5.584922	0.993431	0.784298
O	2.158582	-1.962585	0.897757
O	0.342652	3.107039	0.649861
O	0.158030	-4.756144	0.039278
O	2.049812	-1.750323	-1.331843
O	-0.394336	-2.608842	0.361330
O	4.756544	-1.191413	-0.224972
O	5.917800	0.596870	-0.311839
N	4.868818	0.014461	-0.182875
C	2.429474	0.171322	0.022362
C	1.852960	-3.352358	0.817537
C	1.402406	2.298107	0.429394
C	3.671714	0.793352	0.029677
C	1.287340	0.928634	0.221907
C	2.650255	2.914561	0.443546
C	2.226237	-1.289928	-0.238017
C	-0.930092	2.664687	0.432731
C	3.784058	2.161613	0.241281
C	-3.564765	1.934136	0.008259
C	2.063646	-3.940399	2.200539
C	-1.437265	2.604110	-0.861607
C	-1.736926	2.344347	1.508185
C	0.407018	-3.507102	0.372429
C	-2.753876	2.243625	-1.077322
C	-3.058750	1.983379	1.299309
C	-5.005813	1.609814	-0.248382
C	-1.180939	-5.115496	-0.353084
C	-2.099644	-5.289560	0.832658
H	2.515112	-3.844837	0.100055
H	0.320591	0.439524	0.220039
H	2.725985	3.980910	0.609387
H	4.750611	2.644450	0.249213
H	3.091698	-3.776911	2.522246
H	1.890634	-5.014880	2.180492
H	1.391320	-3.495522	2.934491
H	-1.332805	2.391504	2.510989
H	-3.133058	2.212661	-2.090368
H	-3.674757	1.744341	2.154860
H	-1.058744	-6.056852	-0.885746
H	-1.569228	-4.379568	-1.058820
H	-1.700080	-6.014456	1.542582
H	-3.059709	-5.667265	0.478592
H	-2.286789	-4.353171	1.356899

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	1.720541
F2	C29	1.340552
F3	C29	1.337459
F4	C29	1.334812
O5	C14	1.425240
O5	C19	1.321752
O6	C15	1.351316
O6	C20	1.364807
O7	C30	1.440805
O7	C26	1.316469
O8	C19	1.199810
O9	C26	1.203812
O10	N12	1.211821
O11	N12	1.206729
N12	C16	1.443921
C13	C16	1.389293
C13	C17	1.384850
C13	C19	1.498117
C14	C23	1.517523
C14	C26	1.520794
C14	H32	1.093509
C15	C18	1.391885
C15	C17	1.389873
C16	C21	1.389077
C17	H33	1.083437
C18	H34	1.081822
C18	C21	1.375991
C20	C25	1.382100
C20	C24	1.391476
C21	H35	1.080472
C22	C29	1.499223
C22	C28	1.387547
C22	C27	1.389896
C23	H36	1.089548
C23	H38	1.090240
C23	H37	1.088506
C24	C27	1.382008
C25	H39	1.082198
C25	C28	1.386054
C27	H40	1.082128
C28	H41	1.081005
C30	H42	1.088490
C30	H43	1.091064
C30	C31	1.510067
C31	H46	1.089347
C31	H44	1.090467
C31	H45	1.090756

Solvation input


CPCM Dielectric	-0.03637029Eh
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	-2074.26608376	Eh
Nuclear Repulsion	3332.86528477	Eh
Electronic Energy	-5407.13136853	Eh
One Electron Energy	-9479.67458189	Eh
Two Electron Energy	4072.54321337	Eh
Potential Energy	-4141.80909508	Eh
Kinetic Energy	2067.54301132	Eh
Virial Ratio	2.00325172
Dispersion correction	-0.023775637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.45102	-16.77790	-1.32688
y	-36.88100	36.77564	-0.10536
z	16.19033	-14.16155	2.02879
μ [Debye]			6.16756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26608376	Eh
Final Single Point Energy	-2074.28985939
CPCM Dielectric	-0.03637029	Eh
Nuclear Repulsion	3332.86528477	Eh
Dispersion correction	-0.023775637	Eh

Report data

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