lactofen_CONF277_octanol

Title:	lactofen_CONF277_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363229
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_CONF277_octanol
Cl	-1.975936	0.552357	2.133244
F	-5.733029	4.686260	-0.725609
F	-5.964985	3.883043	1.257955
F	-4.505115	5.416053	0.885529
O	3.047902	-2.603309	0.469265
O	-1.278657	0.299476	-0.704917
O	1.510528	-4.537974	-0.393542
O	3.190778	-2.409343	-1.756981
O	3.247328	-5.873905	-0.865647
O	4.840930	-0.419077	-0.161549
O	4.708652	1.661185	0.294533
N	4.209226	0.601406	0.005104
C	2.169584	-0.675587	-0.483457
C	3.636943	-3.903854	0.420120
C	0.047410	0.444765	-0.500964
C	2.777388	0.536375	-0.164396
C	0.801363	-0.715036	-0.651638
C	0.654888	1.651631	-0.177154
C	2.899667	-1.967712	-0.678944
C	-2.137771	1.325252	-0.439826
C	2.025446	1.690721	-0.013343
C	-4.032990	3.268048	0.069372
C	3.780984	-4.385921	1.850338
C	-2.589403	1.532279	0.859094
C	-2.610432	2.110095	-1.474490
C	2.783885	-4.876474	-0.377001
C	-3.538685	2.502699	1.118079
C	-3.563333	3.083111	-1.222913
C	-5.062824	4.313709	0.367693
C	0.585854	-5.356782	-1.134137
C	0.625853	-5.053762	-2.613409
H	4.618843	-3.850432	-0.056533
H	0.303569	-1.645937	-0.894480
H	0.083739	2.562881	-0.059886
H	2.499572	2.630510	0.230526
H	4.428679	-3.712865	2.411193
H	4.239005	-5.373811	1.861214
H	2.816314	-4.447655	2.354148
H	-2.245184	1.946134	-2.479916
H	-3.887913	2.646656	2.132451
H	-3.930118	3.679993	-2.046406
H	-0.388090	-5.108071	-0.716381
H	0.776557	-6.411753	-0.933472
H	-0.152207	-5.633501	-3.111734
H	1.579297	-5.322445	-3.066764
H	0.431112	-3.999438	-2.810711

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	1.720479
F2	C29	1.335394
F3	C29	1.338631
F4	C29	1.339536
O5	C19	1.320735
O5	C14	1.428566
O6	C15	1.349503
O6	C20	1.364026
O7	C26	1.317685
O7	C30	1.440121
O8	C19	1.200811
O9	C26	1.203504
O10	N12	1.211697
O11	N12	1.206784
N12	C16	1.443302
C13	C16	1.392867
C13	C17	1.379083
C13	C19	1.496938
C14	H32	1.092785
C14	C23	1.516133
C14	C26	1.519572
C15	C18	1.389391
C15	C17	1.391505
C16	C21	1.385911
C17	H33	1.083212
C18	C21	1.380866
C18	H34	1.081822
C20	C24	1.390692
C20	C25	1.381997
C21	H35	1.080496
C22	C27	1.389202
C22	C29	1.497652
C22	C28	1.387364
C23	H36	1.089528
C23	H37	1.088957
C23	H38	1.090057
C24	C27	1.382000
C25	H39	1.082206
C25	C28	1.384945
C27	H40	1.082421
C28	H41	1.081175
C30	H42	1.088551
C30	C31	1.510519
C30	H43	1.090687
C31	H46	1.090161
C31	H44	1.090781
C31	H45	1.089393

Solvation input


CPCM Dielectric	-0.03856461Eh
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	-2074.26508044	Eh
Nuclear Repulsion	3259.92842319	Eh
Electronic Energy	-5334.19350363	Eh
One Electron Energy	-9332.24569827	Eh
Two Electron Energy	3998.05219464	Eh
Potential Energy	-4141.83317653	Eh
Kinetic Energy	2067.56809608	Eh
Virial Ratio	2.00323906
Dispersion correction	-0.024318881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.63755	-31.52636	-2.88881
y	-43.64486	44.45044	0.80558
z	-10.58370	10.87738	0.29368
μ [Debye]			7.65940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26508044	Eh
Final Single Point Energy	-2074.28939933
CPCM Dielectric	-0.03856461	Eh
Nuclear Repulsion	3259.92842319	Eh
Dispersion correction	-0.024318881	Eh

Report data

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