lactofen_CONF270_gas

Title:	lactofen_CONF270_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363399
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_CONF270_gas
Cl	-0.481588	3.092286	-1.931303
F	-5.587414	0.332980	0.060265
F	-6.007659	2.440270	0.101762
F	-5.424355	1.498528	-1.743294
O	2.704444	-2.253433	0.438017
O	0.098870	2.813143	0.954518
O	0.566816	-3.521392	1.253213
O	1.209759	-1.859166	-1.185188
O	1.010274	-5.348066	0.028269
O	4.548210	-0.979388	-1.133702
O	5.672680	0.180747	0.275005
N	4.646749	-0.140806	-0.270962
C	2.188958	-0.033890	-0.020310
C	2.673316	-3.650898	0.173133
C	1.164472	2.033604	0.647616
C	3.434073	0.568299	0.109572
C	1.049817	0.711378	0.239154
C	2.414989	2.619576	0.798987
C	1.985551	-1.476237	-0.358515
C	-1.156029	2.434148	0.589705
C	3.549667	1.883800	0.528644
C	-3.767077	1.804099	-0.096041
C	3.740572	-4.293568	1.040355
C	-1.577319	2.545464	-0.730424
C	-2.040327	1.991103	1.560383
C	1.312654	-4.269099	0.453672
C	-2.883671	2.233912	-1.072597
C	-3.344129	1.681152	1.222280
C	-5.201569	1.515444	-0.428778
C	-0.761406	-3.974543	1.535340
C	-1.719386	-3.654528	0.407973
H	2.894664	-3.833444	-0.882079
H	0.081369	0.239367	0.135761
H	2.490426	3.651414	1.113233
H	4.524707	2.339441	0.623067
H	4.718385	-3.878547	0.800098
H	3.769887	-5.365178	0.852971
H	3.545170	-4.131674	2.100071
H	-1.699857	1.908350	2.583931
H	-3.192226	2.336210	-2.103166
H	-4.024606	1.345188	1.992894
H	-1.043362	-3.445490	2.445044
H	-0.756552	-5.043807	1.752805
H	-2.731774	-3.931280	0.703961
H	-1.474747	-4.205516	-0.497966
H	-1.716652	-2.590276	0.174228

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	1.715153
F2	C29	1.336511
F3	C29	1.336621
F4	C29	1.333369
O5	C19	1.324879
O5	C14	1.422688
O6	C20	1.360697
O6	C15	1.355499
O7	C26	1.324615
O7	C30	1.431473
O8	C19	1.196610
O9	C26	1.198570
O10	N12	1.207166
O11	N12	1.205824
N12	C16	1.455410
C13	C16	1.389177
C13	C17	1.385781
C13	C19	1.495367
C14	H32	1.093522
C14	C23	1.517937
C14	C26	1.520617
C15	C18	1.389269
C15	C17	1.388621
C16	C21	1.385470
C17	H33	1.082301
C18	C21	1.379111
C18	H34	1.081264
C20	C25	1.385817
C20	C24	1.390186
C21	H35	1.080383
C22	C29	1.500601
C22	C27	1.385210
C22	C28	1.389954
C23	H36	1.089075
C23	H37	1.088265
C23	H38	1.089674
C24	C27	1.385894
C25	H39	1.081859
C25	C28	1.382130
C27	H40	1.080622
C28	H41	1.081558
C30	C31	1.513635
C30	H42	1.089476
C30	H43	1.091165
C31	H44	1.090472
C31	H46	1.089622
C31	H45	1.088192

Total SCF energy

	Value	Units
Total Energy	-2074.24149576	Eh
Nuclear Repulsion	3355.12591692	Eh
Electronic Energy	-5429.36741269	Eh
One Electron Energy	-9522.79532019	Eh
Two Electron Energy	4093.42790750	Eh
Potential Energy	-4141.85794880	Eh
Kinetic Energy	2067.61645304	Eh
Virial Ratio	2.00320419
Dispersion correction	-0.024853654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.81751	-22.54352	-0.72600
y	-31.28096	32.47808	1.19712
z	15.15391	-13.56285	1.59106
μ [Debye]			5.38696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24149576	Eh
Final Single Point Energy	-2074.26634942
Nuclear Repulsion	3355.12591692	Eh
Dispersion correction	-0.024853654	Eh

Report data

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