lactofen_CONF215_gas

Title:	lactofen_CONF215_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363424
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_CONF215_gas
Cl	-1.288800	3.807333	-2.067425
F	-5.657524	1.587284	-0.348556
F	-5.021959	-0.000588	0.962696
F	-5.428702	1.951046	1.760157
O	2.209026	-2.154880	0.641231
O	0.444323	2.950747	0.082833
O	0.039924	-4.678791	-0.563588
O	2.441635	-1.846332	-1.569617
O	-0.311203	-2.498108	-0.197034
O	4.956882	-1.344417	0.084631
O	6.085708	0.439286	0.436358
N	5.053858	-0.149578	0.234491
C	2.619951	0.011927	-0.102006
C	1.797853	-3.493435	0.425312
C	1.522082	2.134710	0.114503
C	3.829548	0.630932	0.175726
C	1.459188	0.770156	-0.133534
C	2.741414	2.751049	0.378987
C	2.459655	-1.437459	-0.448034
C	-0.819139	2.472536	0.220349
C	3.893692	1.998176	0.407815
C	-3.466581	1.695677	0.507856
C	1.836801	-4.206589	1.765875
C	-1.764884	2.851633	-0.723407
C	-1.200262	1.690017	1.302300
C	0.388841	-3.469934	-0.154345
C	-3.090258	2.474108	-0.573717
C	-2.517051	1.298441	1.442723
C	-4.900134	1.306818	0.713586
C	-1.273532	-4.843006	-1.113268
C	-1.430376	-6.293214	-1.501369
H	2.467296	-3.994121	-0.279926
H	0.518941	0.282015	-0.358349
H	2.774840	3.816617	0.559281
H	4.842744	2.469183	0.616492
H	1.555735	-5.250749	1.644500
H	1.158786	-3.746261	2.484070
H	2.845490	-4.173826	2.174846
H	-0.464752	1.393632	2.038801
H	-3.809501	2.789857	-1.315764
H	-2.796369	0.687218	2.289979
H	-1.391033	-4.186909	-1.977879
H	-2.021352	-4.548526	-0.373752
H	-0.694860	-6.588978	-2.248568
H	-2.420900	-6.449919	-1.927457
H	-1.329728	-6.952573	-0.639656

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	1.716509
F2	C29	1.334334
F3	C29	1.336491
F4	C29	1.337806
O5	C14	1.416832
O5	C19	1.328159
O6	C15	1.352214
O6	C20	1.357915
O7	C26	1.323087
O7	C30	1.433276
O8	C19	1.193922
O9	C26	1.198470
O10	N12	1.208099
O11	N12	1.205083
N12	C16	1.453129
C13	C17	1.386822
C13	C16	1.386877
C13	C19	1.498716
C14	C26	1.523768
C14	C23	1.518952
C14	H32	1.093710
C15	C18	1.391616
C15	C17	1.388339
C16	C21	1.388285
C17	H33	1.082999
C18	H34	1.081230
C18	C21	1.376733
C20	C25	1.388600
C20	C24	1.388821
C21	H35	1.079858
C22	C28	1.390460
C22	C29	1.499537
C22	C27	1.384693
C23	H38	1.088937
C23	H37	1.089684
C23	H36	1.088118
C24	C27	1.386199
C25	C28	1.380936
C25	H39	1.082244
C27	H40	1.080575
C28	H41	1.081413
C30	H42	1.091706
C30	C31	1.509412
C30	H43	1.092171
C31	H46	1.089694
C31	H45	1.089608
C31	H44	1.089388

Total SCF energy

	Value	Units
Total Energy	-2074.24346574	Eh
Nuclear Repulsion	3302.94709847	Eh
Electronic Energy	-5377.19056421	Eh
One Electron Energy	-9419.10605748	Eh
Two Electron Energy	4041.91549327	Eh
Potential Energy	-4141.85741239	Eh
Kinetic Energy	2067.61394665	Eh
Virial Ratio	2.00320636
Dispersion correction	-0.023055678	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.09286	-19.03676	-0.94391
y	-40.83308	40.36563	-0.46746
z	3.23472	-2.39754	0.83718
μ [Debye]			3.41996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24346574	Eh
Final Single Point Energy	-2074.26652142
Nuclear Repulsion	3302.94709847	Eh
Dispersion correction	-0.023055678	Eh

Report data

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