lactofen_CONF187_gas

Title:	lactofen_CONF187_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363440
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_CONF187_gas
Cl	-1.835975	1.707798	-2.500365
F	-5.263894	5.236249	-0.773367
F	-5.967774	4.483451	1.117263
F	-4.250960	5.774811	1.048390
O	2.969685	-2.599045	0.902423
O	-1.482291	0.289063	0.057208
O	2.782371	-6.061009	0.175547
O	2.781144	-2.573969	-1.333765
O	1.161098	-4.530161	0.428588
O	4.587440	1.611124	0.345513
O	4.673197	-0.483760	-0.077649
N	4.071708	0.543206	0.128160
C	1.969249	-0.735189	-0.065477
C	3.456182	-3.929458	0.860718
C	-0.134190	0.418496	0.068970
C	2.620163	0.481579	0.109624
C	0.587560	-0.759297	-0.084909
C	0.520713	1.631723	0.241617
C	2.654260	-2.053209	-0.266651
C	-2.270123	1.395592	0.134384
C	1.901167	1.655416	0.260482
C	-3.970384	3.578436	0.290819
C	3.970207	-4.269009	2.248942
C	-2.549021	2.145101	-1.002221
C	-2.836380	1.747049	1.349031
C	2.314914	-4.851722	0.451707
C	-3.403259	3.234460	-0.926046
C	-3.686915	2.833241	1.429123
C	-4.869919	4.773480	0.413261
C	1.847633	-7.068577	-0.230289
C	1.502615	-6.960205	-1.699724
H	4.266964	-4.018709	0.131877
H	0.062821	-1.697867	-0.211228
H	-0.026428	2.556328	0.363209
H	2.419153	2.593787	0.392071
H	4.761146	-3.576610	2.532906
H	4.381982	-5.276082	2.261891
H	3.176208	-4.209140	2.992909
H	-2.614125	1.152913	2.225223
H	-3.613127	3.798845	-1.823620
H	-4.126951	3.091375	2.382597
H	0.949616	-7.018980	0.387552
H	2.352147	-8.010859	-0.020268
H	0.860525	-7.794823	-1.982648
H	2.396932	-7.001611	-2.320413
H	0.968768	-6.037955	-1.921381

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	1.715839
F2	C29	1.333213
F3	C29	1.336047
F4	C29	1.337596
O5	C19	1.328218
O5	C14	1.417186
O6	C15	1.354351
O6	C20	1.360530
O7	C26	1.325577
O7	C30	1.433050
O8	C19	1.194162
O9	C26	1.198010
O10	N12	1.205683
O11	N12	1.207810
N12	C16	1.452971
C13	C19	1.498962
C13	C16	1.390997
C13	C17	1.382036
C14	C23	1.518777
C14	C26	1.523271
C14	H32	1.093866
C15	C18	1.389469
C15	C17	1.389891
C16	C21	1.384777
C17	H33	1.082692
C18	H34	1.081223
C18	C21	1.380786
C20	C25	1.385473
C20	C24	1.389755
C21	H35	1.079891
C22	C27	1.385897
C22	C28	1.389750
C22	C29	1.500762
C23	H36	1.088869
C23	H37	1.088082
C23	H38	1.089727
C24	C27	1.386444
C25	C28	1.381896
C25	H39	1.081715
C27	H40	1.080840
C28	H41	1.081378
C30	H43	1.089284
C30	C31	1.513282
C30	H42	1.091156
C31	H45	1.089391
C31	H46	1.088425
C31	H44	1.090373

Total SCF energy

	Value	Units
Total Energy	-2074.24328765	Eh
Nuclear Repulsion	3212.27835661	Eh
Electronic Energy	-5286.52164426	Eh
One Electron Energy	-9237.71496063	Eh
Two Electron Energy	3951.19331637	Eh
Potential Energy	-4141.85581114	Eh
Kinetic Energy	2067.61252349	Eh
Virial Ratio	2.00320697
Dispersion correction	-0.023214659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.53905	-33.47909	-0.94003
y	-55.96949	55.06632	-0.90316
z	7.21777	-6.28498	0.93279
μ [Debye]			4.07439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24328765	Eh
Final Single Point Energy	-2074.26650231
Nuclear Repulsion	3212.27835661	Eh
Dispersion correction	-0.023214659	Eh

Report data

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