lactofen_CONF182_gas

Title:	lactofen_CONF182_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363442
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_CONF182_gas
Cl	-1.999725	1.379938	-2.466738
F	-4.130342	5.869326	0.600252
F	-5.388938	5.029246	-0.928202
F	-5.815726	4.650106	1.148143
O	2.981935	-2.528293	1.054470
O	-1.446811	0.280707	0.212665
O	2.784645	-5.994302	0.378526
O	2.869751	-2.595096	-1.184623
O	1.165637	-4.459410	0.614093
O	4.705220	-0.438491	-0.073586
O	4.596413	1.694615	-0.203959
N	4.093392	0.602501	-0.118093
C	2.007944	-0.709776	-0.024732
C	3.454364	-3.864099	1.077846
C	-0.103805	0.425885	0.110993
C	2.644047	0.526323	-0.052602
C	0.629019	-0.753654	0.058222
C	0.535853	1.659408	0.077994
C	2.704441	-2.031165	-0.144804
C	-2.246804	1.380790	0.211716
C	1.913478	1.701968	-0.005643
C	-3.950670	3.566458	0.226801
C	3.901981	-4.163328	2.497668
C	-2.608846	1.990803	-0.984033
C	-2.739480	1.867769	1.411293
C	2.318648	-4.784676	0.650465
C	-3.462288	3.082488	-0.976885
C	-3.592148	2.955948	1.422163
C	-4.829734	4.782037	0.256700
C	1.850916	-6.991939	-0.054895
C	1.504806	-6.846058	-1.521094
H	4.294578	-3.985891	0.388399
H	0.116337	-1.707094	0.084894
H	-0.020377	2.585489	0.121046
H	2.419552	2.655634	-0.030413
H	4.695996	-3.478271	2.790771
H	4.290427	-5.177853	2.562843
H	3.078698	-4.060151	3.203935
H	-2.456543	1.378969	2.333940
H	-3.734416	3.539693	-1.917808
H	-3.971751	3.320389	2.366701
H	0.953218	-6.960456	0.564761
H	2.357688	-7.938169	0.129798
H	0.868781	-7.677694	-1.826013
H	2.399299	-6.864208	-2.142815
H	0.964341	-5.922293	-1.718455

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	1.715400
F2	C29	1.337675
F3	C29	1.333347
F4	C29	1.335761
O5	C19	1.327553
O5	C14	1.417079
O6	C15	1.354651
O6	C20	1.360210
O7	C30	1.433521
O7	C26	1.324500
O8	C19	1.194391
O9	C26	1.198564
O10	N12	1.208296
O11	N12	1.205453
N12	C16	1.452822
C13	C16	1.390448
C13	C19	1.498531
C13	C17	1.382115
C14	H32	1.093677
C14	C23	1.518484
C14	C26	1.523144
C15	C17	1.389650
C15	C18	1.389903
C16	C21	1.384947
C17	H33	1.082868
C18	H34	1.081144
C18	C21	1.380818
C20	C25	1.385230
C20	C24	1.390326
C21	H35	1.079909
C22	C28	1.389299
C22	C29	1.500427
C22	C27	1.386219
C23	H36	1.088886
C23	H37	1.088301
C23	H38	1.089612
C24	C27	1.385709
C25	C28	1.382496
C25	H39	1.081784
C27	H40	1.080938
C28	H41	1.081234
C30	H43	1.089165
C30	C31	1.513543
C30	H42	1.091250
C31	H45	1.089488
C31	H46	1.088299
C31	H44	1.090469

Total SCF energy

	Value	Units
Total Energy	-2074.24340332	Eh
Nuclear Repulsion	3217.55653032	Eh
Electronic Energy	-5291.79993364	Eh
One Electron Energy	-9248.27469607	Eh
Two Electron Energy	3956.47476243	Eh
Potential Energy	-4141.86160116	Eh
Kinetic Energy	2067.61819784	Eh
Virial Ratio	2.00320427
Dispersion correction	-0.023282796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.57592	-33.52601	-0.95010
y	-54.54668	53.68897	-0.85770
z	9.10966	-8.06654	1.04312
μ [Debye]			4.19699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24340332	Eh
Final Single Point Energy	-2074.26668612
Nuclear Repulsion	3217.55653032	Eh
Dispersion correction	-0.023282796	Eh

Report data

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