lactofen_CONF158_gas

Title:	lactofen_CONF158_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363454
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_CONF158_gas
Cl	-1.196704	3.821721	-2.127376
F	-5.344225	1.092591	1.675073
F	-5.756801	2.293199	-0.065010
F	-5.201480	0.230560	-0.289974
O	2.265233	-2.169269	0.650335
O	0.423820	2.944515	0.097622
O	0.229863	-4.796217	-0.567896
O	2.416656	-1.839688	-1.564163
O	-0.252509	-2.647332	-0.143858
O	4.965184	-1.324551	0.047643
O	6.069375	0.455642	0.482573
N	5.046507	-0.135497	0.244519
C	2.609743	0.011416	-0.090159
C	1.917182	-3.526407	0.436526
C	1.500060	2.127610	0.133155
C	3.815230	0.635245	0.195982
C	1.444634	0.763946	-0.122080
C	2.715004	2.747407	0.410515
C	2.462786	-1.438685	-0.440585
C	-0.846533	2.471931	0.173337
C	3.870703	2.000911	0.439724
C	-3.515627	1.736083	0.347231
C	1.998185	-4.235618	1.777220
C	-1.745273	2.865390	-0.812258
C	-1.284689	1.693275	1.233704
C	0.504385	-3.576611	-0.130663
C	-3.078606	2.506882	-0.719976
C	-2.614303	1.320671	1.318000
C	-4.959801	1.337185	0.419994
C	-1.075588	-5.038203	-1.107410
C	-2.109973	-5.267074	-0.026737
H	2.606593	-3.993038	-0.272742
H	0.508090	0.272154	-0.354053
H	2.741976	3.812030	0.597154
H	4.816067	2.475921	0.655516
H	3.008075	-4.160538	2.177405
H	1.759610	-5.290662	1.659132
H	1.307501	-3.803010	2.500603
H	-0.587251	1.389985	2.003704
H	-3.763035	2.839203	-1.488083
H	-2.938299	0.719811	2.155788
H	-0.955127	-5.929318	-1.721542
H	-1.366343	-4.213577	-1.759720
H	-1.818927	-6.081603	0.636289
H	-3.059645	-5.538431	-0.488339
H	-2.276690	-4.371580	0.568891

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	1.716110
F2	C29	1.335227
F3	C29	1.335815
F4	C29	1.336818
O5	C14	1.417278
O5	C19	1.327737
O6	C15	1.351625
O6	C20	1.357522
O7	C30	1.433121
O7	C26	1.324377
O8	C19	1.193884
O9	C26	1.198592
O10	N12	1.207983
O11	N12	1.205145
N12	C16	1.453424
C13	C16	1.387169
C13	C17	1.387371
C13	C19	1.499062
C14	C23	1.518882
C14	C26	1.523227
C14	H32	1.093660
C15	C18	1.391821
C15	C17	1.388451
C16	C21	1.388356
C17	H33	1.082952
C18	H34	1.081196
C18	C21	1.376136
C20	C25	1.386602
C20	C24	1.390662
C21	H35	1.079775
C22	C28	1.388288
C22	C29	1.500018
C22	C27	1.387101
C23	H36	1.088881
C23	H38	1.089714
C23	H37	1.088109
C24	C27	1.383771
C25	C28	1.383406
C25	H39	1.082268
C27	H40	1.081142
C28	H41	1.080692
C30	H42	1.088924
C30	H43	1.090896
C30	C31	1.513337
C31	H44	1.089848
C31	H46	1.088337
C31	H45	1.090224

Total SCF energy

	Value	Units
Total Energy	-2074.24284779	Eh
Nuclear Repulsion	3309.38199363	Eh
Electronic Energy	-5383.62484143	Eh
One Electron Energy	-9431.94773294	Eh
Two Electron Energy	4048.32289151	Eh
Potential Energy	-4141.85908854	Eh
Kinetic Energy	2067.61624074	Eh
Virial Ratio	2.00320495
Dispersion correction	-0.023353400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.05453	-17.99472	-0.94019
y	-38.73450	38.36479	-0.36970
z	8.38420	-7.41654	0.96766
μ [Debye]			3.55579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24284779	Eh
Final Single Point Energy	-2074.2662012
Nuclear Repulsion	3309.38199363	Eh
Dispersion correction	-0.023353400	Eh

Report data

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