lactofen_CONF319_gas

Title:	lactofen_CONF319_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363389
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_CONF319_gas
Cl	-0.894534	1.546052	2.510078
F	-4.990734	-0.188196	-0.617623
F	-5.780479	1.620127	0.234899
F	-5.413683	1.501034	-1.883877
O	2.721095	-2.247966	0.135611
O	0.319849	2.936794	0.217505
O	0.446007	-3.323943	0.846205
O	1.385445	-1.869442	-1.624346
O	0.857570	-5.248147	-0.231852
O	4.713697	-1.130541	-1.394993
O	5.832720	0.100017	-0.043217
N	4.812976	-0.232585	-0.593987
C	2.354020	-0.033471	-0.468184
C	2.616649	-3.654848	-0.048851
C	1.368458	2.095762	0.047892
C	3.610909	0.532733	-0.301841
C	1.229653	0.759773	-0.305152
C	2.630046	2.645777	0.242510
C	2.110917	-1.481240	-0.755345
C	-0.945036	2.488150	-0.010045
C	3.750470	1.862387	0.063745
C	-3.541771	1.642191	-0.466624
C	3.568168	-4.307111	0.937086
C	-1.649635	1.831027	0.995390
C	-1.542641	2.719109	-1.234939
C	1.198737	-4.166528	0.155406
C	-2.946711	1.409800	0.767567
C	-2.843023	2.301191	-1.465666
C	-4.940093	1.145977	-0.689669
C	-0.931908	-3.663224	1.037016
C	-1.768239	-3.331751	-0.180413
H	2.905067	-3.917847	-1.070338
H	0.254591	0.314025	-0.449842
H	2.725364	3.686960	0.518219
H	4.734535	2.289838	0.190123
H	3.531726	-5.388486	0.821689
H	3.309487	-4.058682	1.965869
H	4.588737	-3.978490	0.746522
H	-0.984944	3.232637	-2.006492
H	-3.481288	0.901168	1.558846
H	-3.294300	2.490287	-2.428575
H	-1.243750	-3.068723	1.894997
H	-1.027343	-4.717402	1.301928
H	-1.488412	-3.939186	-1.038855
H	-1.671630	-2.281900	-0.455762
H	-2.818675	-3.525994	0.038145

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	1.716295
F2	C29	1.337076
F3	C29	1.336373
F4	C29	1.332849
O5	C19	1.324382
O5	C14	1.422762
O6	C20	1.361247
O6	C15	1.354874
O7	C26	1.324294
O7	C30	1.431842
O8	C19	1.196734
O9	C26	1.198442
O10	N12	1.207391
O11	N12	1.205757
N12	C16	1.454657
C13	C16	1.388534
C13	C17	1.385647
C13	C19	1.495859
C14	H32	1.093521
C14	C26	1.521188
C14	C23	1.517533
C15	C18	1.389963
C15	C17	1.388803
C16	C21	1.386041
C17	H33	1.081838
C18	C21	1.378770
C18	H34	1.081278
C20	C24	1.392541
C20	C25	1.382331
C21	H35	1.080310
C22	C27	1.389723
C22	C28	1.385862
C22	C29	1.500427
C23	H36	1.088125
C23	H38	1.088975
C23	H37	1.089508
C24	C27	1.382657
C25	C28	1.385238
C25	H39	1.081680
C27	H40	1.081943
C28	H41	1.080094
C30	C31	1.513756
C30	H42	1.089407
C30	H43	1.091136
C31	H46	1.090373
C31	H45	1.089650
C31	H44	1.088211

Total SCF energy

	Value	Units
Total Energy	-2074.24179754	Eh
Nuclear Repulsion	3393.22716427	Eh
Electronic Energy	-5467.46896181	Eh
One Electron Energy	-9598.92083192	Eh
Two Electron Energy	4131.45187010	Eh
Potential Energy	-4141.86042929	Eh
Kinetic Energy	2067.61863175	Eh
Virial Ratio	2.00320328
Dispersion correction	-0.025462618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.37361	-22.10114	-0.72753
y	-23.86195	25.48284	1.62088
z	0.50086	0.23238	0.73324
μ [Debye]			4.88542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24179754	Eh
Final Single Point Energy	-2074.26726016
Nuclear Repulsion	3393.22716427	Eh
Dispersion correction	-0.025462618	Eh

Report data

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