lactofen_CONF13_water

Title:	lactofen_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363137
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_CONF13_water
Cl	-0.353268	2.298831	2.500841
F	-4.721144	-0.244015	-0.137079
F	-5.358899	1.221188	1.298459
F	-5.622435	1.589030	-0.803546
O	1.947279	-1.787916	0.536384
O	0.389743	3.280491	-0.172938
O	-0.296699	-4.380452	-0.351881
O	2.133336	-1.716784	-1.698668
O	-0.588136	-2.162254	-0.221431
O	4.725237	-1.175441	-0.327858
O	5.964800	0.561300	-0.373022
N	4.881807	0.027377	-0.346808
C	2.446248	0.268118	-0.419967
C	1.492698	-3.139485	0.498847
C	1.452032	2.441284	-0.233603
C	3.701334	0.856075	-0.328700
C	1.317154	1.065378	-0.376032
C	2.711440	3.027575	-0.153236
C	2.201148	-1.195144	-0.618342
C	-0.871489	2.748420	-0.102516
C	3.835505	2.233092	-0.203040
C	-3.426920	1.704132	0.039373
C	1.504124	-3.659058	1.924203
C	-1.356318	2.255398	1.103808
C	-1.667194	2.725778	-1.232863
C	0.086150	-3.152118	-0.078543
C	-2.633321	1.728476	1.179080
C	-2.948723	2.206559	-1.163660
C	-4.785062	1.074067	0.100871
C	-1.631185	-4.596389	-0.859114
C	-1.719470	-4.342932	-2.345052
H	2.153297	-3.747085	-0.124664
H	0.341794	0.603205	-0.459359
H	2.806667	4.099550	-0.045742
H	4.811193	2.691283	-0.130332
H	1.203548	-4.704618	1.941555
H	0.826553	-3.093600	2.563670
H	2.510872	-3.596703	2.334856
H	-1.281168	3.114087	-2.165915
H	-2.990684	1.341310	2.123943
H	-3.554953	2.193545	-2.058528
H	-2.343006	-3.985162	-0.302986
H	-1.838373	-5.640423	-0.632826
H	-2.723141	-4.601302	-2.683815
H	-1.012756	-4.963114	-2.896588
H	-1.542740	-3.298785	-2.601003

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	1.720377
F2	C29	1.340912
F3	C29	1.336095
F4	C29	1.335796
O5	C14	1.426461
O5	C19	1.322581
O6	C15	1.355141
O6	C20	1.370680
O7	C26	1.315329
O7	C30	1.443872
O8	C19	1.201587
O9	C26	1.206196
O10	N12	1.213114
O11	N12	1.207740
N12	C16	1.442423
C13	C16	1.388979
C13	C17	1.382898
C13	C19	1.496851
C14	C26	1.520499
C14	C23	1.517144
C14	H32	1.092856
C15	C17	1.389818
C15	C18	1.391512
C16	C21	1.389233
C17	H33	1.082531
C18	C21	1.377391
C18	H34	1.081551
C20	C24	1.390449
C20	C25	1.382513
C21	H35	1.080367
C22	C27	1.389001
C22	C28	1.388666
C22	C29	1.498437
C23	H38	1.089066
C23	H37	1.089846
C23	H36	1.088045
C24	C27	1.383492
C25	C28	1.384447
C25	H39	1.081844
C27	H40	1.081837
C28	H41	1.080959
C30	H43	1.088182
C30	C31	1.509982
C30	H42	1.090672
C31	H44	1.090354
C31	H46	1.089489
C31	H45	1.090074

Solvation input


CPCM Dielectric	-0.04269500Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2074.25583153	Eh
Nuclear Repulsion	3395.50793736	Eh
Electronic Energy	-5469.76376889	Eh
One Electron Energy	-9605.23960819	Eh
Two Electron Energy	4135.47583930	Eh
Potential Energy	-4141.77979424	Eh
Kinetic Energy	2067.52396271	Eh
Virial Ratio	2.00325601
Dispersion correction	-0.024444694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.23154	-14.95191	-1.72037
y	-28.56895	28.96145	0.39251
z	-8.64504	9.01381	0.36877
μ [Debye]			4.58210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25583153	Eh
Final Single Point Energy	-2074.28027622
CPCM Dielectric	-0.042695	Eh
Nuclear Repulsion	3395.50793736	Eh
Dispersion correction	-0.024444694	Eh

Report data

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