lactofen_CONF236_gas

Title:	lactofen_CONF236_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363413
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_CONF236_gas
Cl	-0.551636	2.538823	-1.909031
F	-5.621560	0.875984	1.157350
F	-5.238993	0.517829	-0.932427
F	-4.644548	-0.935193	0.539438
O	2.441199	-2.252200	0.548255
O	0.356299	2.717663	0.902061
O	-0.118376	-2.524298	0.274572
O	2.149371	-1.747375	-1.616350
O	0.034104	-4.580207	-0.610208
O	4.971552	-1.192846	-0.573837
O	6.043661	0.656498	-0.456973
N	5.034922	0.000035	-0.394096
C	2.599022	-0.008744	-0.069431
C	2.002671	-3.583534	0.305765
C	1.465123	2.009058	0.571010
C	3.796755	0.687506	-0.069213
C	1.430969	0.657966	0.263772
C	2.670515	2.703387	0.568185
C	2.421976	-1.434977	-0.495485
C	-0.870062	2.150838	0.736179
C	3.834848	2.038539	0.250969
C	-3.393749	1.039218	0.435456
C	2.232777	-4.377836	1.578114
C	-1.428696	2.016318	-0.530356
C	-1.582799	1.734925	1.849502
C	0.531622	-3.624410	-0.088571
C	-2.688402	1.458460	-0.681256
C	-2.843304	1.186111	1.703397
C	-4.733668	0.379555	0.293170
C	-1.496571	-2.399290	-0.096270
C	-1.651896	-1.935800	-1.528151
H	2.567844	-4.028329	-0.517267
H	0.500755	0.106506	0.275531
H	2.686540	3.757003	0.810164
H	4.775698	2.568746	0.246581
H	1.916889	-5.408693	1.429531
H	1.675542	-3.961257	2.416701
H	3.291385	-4.380824	1.833654
H	-1.141615	1.850557	2.830373
H	-3.098977	1.359385	-1.676111
H	-3.386915	0.869047	2.583053
H	-1.900082	-1.661696	0.596281
H	-2.019621	-3.342141	0.070082
H	-1.104123	-1.011197	-1.712782
H	-2.706915	-1.750252	-1.732464
H	-1.301937	-2.685800	-2.235097

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	1.715515
F2	C29	1.334766
F3	C29	1.332877
F4	C29	1.340579
O5	C14	1.422518
O5	C19	1.325751
O6	C15	1.356911
O6	C20	1.361164
O7	C30	1.432680
O7	C26	1.328389
O8	C19	1.195092
O9	C26	1.197154
O10	N12	1.208010
O11	N12	1.205177
N12	C16	1.453005
C13	C17	1.385595
C13	C16	1.385398
C13	C19	1.499002
C14	C23	1.517477
C14	C26	1.523534
C14	H32	1.092998
C15	C17	1.386006
C15	C18	1.391068
C16	C21	1.388977
C17	H33	1.081455
C18	H34	1.081165
C18	C21	1.377795
C20	C25	1.385809
C20	C24	1.390783
C21	H35	1.079971
C22	C27	1.385758
C22	C28	1.390051
C22	C29	1.500261
C23	H38	1.089018
C23	H37	1.089622
C23	H36	1.088360
C24	C27	1.385942
C25	C28	1.382540
C25	H39	1.081722
C27	H40	1.080798
C28	H41	1.081590
C30	H43	1.090973
C30	H42	1.089263
C30	C31	1.513021
C31	H46	1.088459
C31	H45	1.090521
C31	H44	1.090429

Total SCF energy

	Value	Units
Total Energy	-2074.24040232	Eh
Nuclear Repulsion	3488.78144812	Eh
Electronic Energy	-5563.02185044	Eh
One Electron Energy	-9789.64898308	Eh
Two Electron Energy	4226.62713264	Eh
Potential Energy	-4141.85682675	Eh
Kinetic Energy	2067.61642442	Eh
Virial Ratio	2.00320368
Dispersion correction	-0.029457102	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.23192	-16.37598	-1.14406
y	-19.42210	20.78078	1.35868
z	7.11531	-5.48540	1.62991
μ [Debye]			6.12752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24040232	Eh
Final Single Point Energy	-2074.26985943
Nuclear Repulsion	3488.78144812	Eh
Dispersion correction	-0.029457102	Eh

Report data

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