lactofen_CONF255_gas

Title:	lactofen_CONF255_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363404
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_CONF255_gas
Cl	-1.856806	1.194841	-2.132924
F	-4.495677	5.595676	-1.184159
F	-6.090348	4.539338	-0.201664
F	-4.756334	5.775748	0.945019
O	2.871837	-2.622751	0.981809
O	-1.518061	0.414206	0.697540
O	2.681816	-5.994761	-0.062686
O	2.587862	-2.476296	-1.238591
O	1.050990	-4.565771	0.504375
O	4.520294	1.639866	-0.161730
O	4.570168	-0.498077	-0.089801
N	3.991128	0.561846	-0.058545
C	1.874196	-0.687151	0.143474
C	3.359331	-3.946261	0.835154
C	-0.178368	0.506102	0.500774
C	2.549636	0.528014	0.125265
C	0.504692	-0.692093	0.336292
C	0.501889	1.717925	0.481675
C	2.516369	-2.011009	-0.140429
C	-2.292053	1.516639	0.505329
C	1.869154	1.722303	0.292633
C	-3.912238	3.739201	0.133898
C	3.914249	-4.382526	2.179686
C	-2.545002	1.991544	-0.778973
C	-2.862966	2.150476	1.595973
C	2.211017	-4.846317	0.399555
C	-3.352337	3.100515	-0.963025
C	-3.675829	3.256466	1.414029
C	-4.815064	4.919574	-0.077607
C	1.732597	-6.974396	-0.499941
C	2.504917	-8.143268	-1.061867
H	4.149222	-3.979437	0.079569
H	-0.038936	-1.628592	0.346138
H	-0.018197	2.656647	0.614779
H	2.406308	2.659014	0.277903
H	4.321358	-5.389370	2.106720
H	3.144247	-4.374207	2.950564
H	4.718288	-3.715521	2.487114
H	-2.666784	1.768490	2.588944
H	-3.530474	3.454743	-1.968750
H	-4.107886	3.740312	2.278773
H	1.075912	-6.536423	-1.254174
H	1.107250	-7.280840	0.341847
H	3.160081	-8.589661	-0.314300
H	3.111034	-7.846579	-1.917178
H	1.808767	-8.911970	-1.396608

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	1.715090
F2	C29	1.335507
F3	C29	1.336532
F4	C29	1.335008
O5	C19	1.326651
O5	C14	1.418040
O6	C15	1.357181
O6	C20	1.360650
O7	C30	1.432443
O7	C26	1.324478
O8	C19	1.194807
O9	C26	1.198063
O10	N12	1.205318
O11	N12	1.208181
N12	C16	1.453558
C13	C16	1.390387
C13	C19	1.498528
C13	C17	1.383020
C14	H32	1.093589
C14	C23	1.518561
C14	C26	1.522653
C15	C18	1.389831
C15	C17	1.388991
C16	C21	1.384700
C17	H33	1.082894
C18	H34	1.081390
C18	C21	1.380279
C20	C24	1.392462
C20	C25	1.384628
C21	H35	1.079898
C22	C28	1.388401
C22	C27	1.387317
C22	C29	1.501036
C23	H38	1.088984
C23	H36	1.088484
C23	H37	1.089599
C24	C27	1.384009
C25	C28	1.384581
C25	H39	1.081847
C27	H40	1.081061
C28	H41	1.081001
C30	C31	1.509470
C30	H42	1.091752
C30	H43	1.092508
C31	H46	1.089761
C31	H45	1.089477
C31	H44	1.089662

Total SCF energy

	Value	Units
Total Energy	-2074.24317368	Eh
Nuclear Repulsion	3208.26331624	Eh
Electronic Energy	-5282.50648992	Eh
One Electron Energy	-9229.72024017	Eh
Two Electron Energy	3947.21375025	Eh
Potential Energy	-4141.85234575	Eh
Kinetic Energy	2067.60917207	Eh
Virial Ratio	2.00320854
Dispersion correction	-0.022958574	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.80367	-35.54487	-0.74120
y	-57.89414	57.03598	-0.85815
z	10.10563	-8.99390	1.11173
μ [Debye]			4.03638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24317368	Eh
Final Single Point Energy	-2074.26613225
Nuclear Repulsion	3208.26331624	Eh
Dispersion correction	-0.022958574	Eh

Report data

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