lactofen_CONF119_gas

Title:	lactofen_CONF119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363470
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_CONF119_gas
Cl	-1.072924	3.808118	-2.063400
F	-5.469468	1.243552	1.568686
F	-5.757239	2.441563	-0.198938
F	-5.262529	0.358494	-0.381215
O	2.317297	-2.167354	0.718208
O	0.398496	2.978478	0.290706
O	0.252674	-4.897241	-0.177337
O	2.020929	-1.863943	-1.486334
O	-0.283413	-2.783523	0.355452
O	4.846842	-1.347956	-0.297384
O	5.987332	0.335057	0.369542
N	4.951029	-0.199829	0.063840
C	2.499213	0.002367	-0.093405
C	1.994455	-3.541256	0.586027
C	1.455472	2.139437	0.228633
C	3.734721	0.592999	0.129122
C	1.353371	0.782859	-0.048152
C	2.699439	2.725603	0.445741
C	2.289901	-1.449734	-0.398779
C	-0.880967	2.520290	0.289568
C	3.836336	1.952384	0.393574
C	-3.561637	1.819391	0.324212
C	2.299741	-4.209546	1.915248
C	-1.712515	2.893953	-0.759941
C	-1.387459	1.770012	1.338695
C	0.518232	-3.665789	0.232694
C	-3.053308	2.553110	-0.737714
C	-2.724615	1.415072	1.354949
C	-5.018565	1.462657	0.331218
C	-1.091744	-5.204816	-0.566486
C	-1.384610	-4.753517	-1.980778
H	2.593658	-3.998567	-0.206686
H	0.393418	0.315361	-0.227264
H	2.762933	3.785935	0.647757
H	4.804036	2.402850	0.557212
H	3.353401	-4.086674	2.161658
H	2.089042	-5.275612	1.857005
H	1.704222	-3.781589	2.721340
H	-0.737552	1.478414	2.153376
H	-3.687917	2.872678	-1.552706
H	-3.104987	0.837935	2.185554
H	-1.797688	-4.765511	0.140040
H	-1.159434	-6.288849	-0.484091
H	-2.383555	-5.084276	-2.266784
H	-0.674965	-5.183025	-2.687342
H	-1.352399	-3.669430	-2.073006

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	1.715745
F2	C29	1.335158
F3	C29	1.336025
F4	C29	1.336509
O5	C14	1.417500
O5	C19	1.327927
O6	C15	1.350941
O6	C20	1.359030
O7	C30	1.433004
O7	C26	1.324810
O8	C19	1.194442
O9	C26	1.198373
O10	N12	1.208111
O11	N12	1.205604
N12	C16	1.453356
C13	C16	1.387388
C13	C17	1.387144
C13	C19	1.498553
C14	C23	1.518763
C14	C26	1.523019
C14	H32	1.093879
C15	C17	1.388286
C15	C18	1.392185
C16	C21	1.388592
C17	H33	1.082657
C18	C21	1.375908
C18	H34	1.081271
C20	C25	1.385683
C20	C24	1.390167
C21	H35	1.079880
C22	C28	1.387984
C22	C29	1.499982
C22	C27	1.387238
C23	H36	1.089043
C23	H38	1.089759
C23	H37	1.088248
C24	C27	1.383616
C25	C28	1.383558
C25	H39	1.082180
C27	H40	1.081233
C28	H41	1.080590
C30	H43	1.089265
C30	C31	1.513163
C30	H42	1.091112
C31	H46	1.088480
C31	H44	1.090455
C31	H45	1.089636

Total SCF energy

	Value	Units
Total Energy	-2074.24301358	Eh
Nuclear Repulsion	3312.09547439	Eh
Electronic Energy	-5386.33848797	Eh
One Electron Energy	-9437.43443444	Eh
Two Electron Energy	4051.09594648	Eh
Potential Energy	-4141.85846166	Eh
Kinetic Energy	2067.61544808	Eh
Virial Ratio	2.00320541
Dispersion correction	-0.023399526	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.78031	-20.54416	-0.76385
y	-37.99887	37.74451	-0.25436
z	4.99482	-4.04938	0.94544
μ [Debye]			3.15636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24301358	Eh
Final Single Point Energy	-2074.26641311
Nuclear Repulsion	3312.09547439	Eh
Dispersion correction	-0.023399526	Eh

Report data

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