lactofen_CONF190_gas

Title:	lactofen_CONF190_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363439
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_CONF190_gas
Cl	-1.949930	0.866190	2.203745
F	-4.758074	5.200298	1.554858
F	-4.616239	5.742005	-0.524194
F	-6.139048	4.373033	0.127242
O	2.715707	-2.612514	0.653050
O	-1.458919	0.343326	-0.649822
O	2.775810	-5.977633	-0.452553
O	3.174105	-2.351600	-1.528963
O	1.134148	-4.449875	-0.505701
O	4.646415	-0.368836	0.192369
O	4.563119	1.759477	-0.015730
N	4.053875	0.666972	0.006080
C	1.998336	-0.646906	-0.364391
C	3.205482	-3.942182	0.618215
C	-0.119655	0.478690	-0.481915
C	2.616767	0.586228	-0.191682
C	0.623436	-0.695537	-0.505426
C	0.505129	1.709098	-0.317840
C	2.733688	-1.946669	-0.495221
C	-2.263934	1.414017	-0.410641
C	1.876917	1.756009	-0.172217
C	-3.934594	3.575680	0.065841
C	3.301276	-4.426035	2.054806
C	-2.591431	1.770021	0.893053
C	-2.780486	2.138159	-1.472475
C	2.237818	-4.795204	-0.191677
C	-3.426997	2.848468	1.132080
C	-3.616803	3.214953	-1.237570
C	-4.864109	4.728833	0.310769
C	2.006196	-6.909417	-1.223604
C	2.098641	-6.623856	-2.706798
H	4.191853	-3.974903	0.146538
H	0.124268	-1.647858	-0.634681
H	-0.059915	2.630673	-0.300436
H	2.370456	2.707176	-0.038724
H	3.695082	-5.439990	2.085814
H	2.327019	-4.416172	2.542804
H	3.975512	-3.784294	2.619967
H	-2.521825	1.850042	-2.482663
H	-3.664794	3.109687	2.153540
H	-4.006597	3.773707	-2.077258
H	0.968073	-6.907794	-0.887744
H	2.437128	-7.881854	-0.988744
H	1.562245	-7.397042	-3.257658
H	3.133512	-6.627858	-3.047103
H	1.653631	-5.663667	-2.960951

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	1.716493
F2	C29	1.334646
F3	C29	1.336084
F4	C29	1.336318
O5	C19	1.327479
O5	C14	1.417431
O6	C15	1.356519
O6	C20	1.360748
O7	C26	1.325002
O7	C30	1.433543
O8	C19	1.194386
O9	C26	1.198312
O10	N12	1.207769
O11	N12	1.205559
N12	C16	1.452897
C13	C16	1.390289
C13	C19	1.499081
C13	C17	1.382970
C14	C26	1.523137
C14	C23	1.518909
C14	H32	1.093836
C15	C17	1.389801
C15	C18	1.389669
C16	C21	1.384249
C17	H33	1.082955
C18	H34	1.081147
C18	C21	1.380293
C20	C24	1.390543
C20	C25	1.385171
C21	H35	1.079870
C22	C27	1.386852
C22	C29	1.501249
C22	C28	1.389243
C23	H38	1.088959
C23	H36	1.088186
C23	H37	1.089686
C24	C27	1.385046
C25	H39	1.081849
C25	C28	1.383507
C27	H40	1.080816
C28	H41	1.081305
C30	H43	1.089264
C30	C31	1.513260
C30	H42	1.091102
C31	H46	1.088389
C31	H45	1.089395
C31	H44	1.090405

Total SCF energy

	Value	Units
Total Energy	-2074.24329860	Eh
Nuclear Repulsion	3225.01960483	Eh
Electronic Energy	-5299.26290343	Eh
One Electron Energy	-9263.20293239	Eh
Two Electron Energy	3963.94002895	Eh
Potential Energy	-4141.85108255	Eh
Kinetic Energy	2067.60778395	Eh
Virial Ratio	2.00320927
Dispersion correction	-0.023340995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.77806	-33.82086	-1.04281
y	-52.83981	51.95992	-0.87989
z	-10.74496	10.75864	0.01368
μ [Debye]			3.46826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.2432986	Eh
Final Single Point Energy	-2074.2666396
Nuclear Repulsion	3225.01960483	Eh
Dispersion correction	-0.023340995	Eh

Report data

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