lactofen_CONF222_gas

Title:	lactofen_CONF222_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363419
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_CONF222_gas
Cl	-1.010274	3.133274	2.721892
F	-5.188421	0.297248	0.518705
F	-5.687300	2.376136	0.321695
F	-5.314832	1.189168	-1.437157
O	2.197966	-2.066995	0.588685
O	0.473723	2.948046	0.241991
O	-0.012796	-4.638237	-0.416870
O	2.345611	-1.939558	-1.647652
O	-0.352892	-2.438657	-0.173782
O	4.978599	-1.280491	-0.441675
O	6.038545	0.508915	-0.951948
N	5.041008	-0.089945	-0.636549
C	2.601913	0.026176	-0.340319
C	1.750725	-3.408533	0.503205
C	1.536208	2.148591	-0.004806
C	3.820584	0.676887	-0.454301
C	1.453157	0.766108	-0.103040
C	2.761708	2.795780	-0.132112
C	2.409715	-1.442297	-0.563312
C	-0.801263	2.497152	0.115419
C	3.903350	2.058122	-0.353064
C	-3.467556	1.770991	-0.099849
C	1.766716	-3.982748	1.909476
C	-1.637466	2.576014	1.224611
C	-1.299779	2.037280	-1.092460
C	0.342372	-3.410422	-0.077311
C	-2.970184	2.225222	1.114121
C	-2.629892	1.668594	-1.200155
C	-4.919110	1.404244	-0.181254
C	-1.322868	-4.825436	-0.967109
C	-1.479413	-6.291625	-1.289419
H	2.408430	-3.992981	-0.146322
H	0.507535	0.248120	-0.001307
H	2.809993	3.872497	-0.045891
H	4.859248	2.552892	-0.442352
H	2.774836	-3.939378	2.318767
H	1.453151	-5.024736	1.894215
H	1.102077	-3.429615	2.572546
H	-0.648846	1.977859	-1.955110
H	-3.608221	2.309913	1.983482
H	-3.001455	1.316195	-2.151396
H	-1.432241	-4.209836	-1.862268
H	-2.075477	-4.495692	-0.247617
H	-0.741833	-6.621355	-2.020459
H	-2.469041	-6.467431	-1.710675
H	-1.381095	-6.911191	-0.398357

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	1.716321
F2	C29	1.337128
F3	C29	1.337029
F4	C29	1.334221
O5	C14	1.416706
O5	C19	1.327472
O6	C15	1.352373
O6	C20	1.358277
O7	C26	1.322488
O7	C30	1.433211
O8	C19	1.194643
O9	C26	1.198760
O10	N12	1.208003
O11	N12	1.205483
N12	C16	1.452818
C13	C17	1.386882
C13	C16	1.386209
C13	C19	1.497691
C14	C26	1.523306
C14	C23	1.519071
C14	H32	1.093636
C15	C17	1.388455
C15	C18	1.391729
C16	C21	1.387411
C17	H33	1.082988
C18	C21	1.377064
C18	H34	1.081242
C20	C24	1.391316
C20	C25	1.385270
C21	H35	1.080051
C22	C28	1.386665
C22	C29	1.499380
C22	C27	1.388318
C23	H36	1.088901
C23	H38	1.089662
C23	H37	1.088253
C24	C27	1.382534
C25	C28	1.384460
C25	H39	1.082317
C27	H40	1.081690
C28	H41	1.080326
C30	H43	1.092163
C30	C31	1.509338
C30	H42	1.091895
C31	H44	1.089571
C31	H45	1.089829
C31	H46	1.089734

Total SCF energy

	Value	Units
Total Energy	-2074.24374239	Eh
Nuclear Repulsion	3311.17735819	Eh
Electronic Energy	-5385.42110059	Eh
One Electron Energy	-9435.60348393	Eh
Two Electron Energy	4050.18238335	Eh
Potential Energy	-4141.86165845	Eh
Kinetic Energy	2067.61791606	Eh
Virial Ratio	2.00320457
Dispersion correction	-0.023105251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.13273	-18.14007	-1.00734
y	-38.68288	38.36136	-0.32152
z	-5.33625	5.70142	0.36517
μ [Debye]			2.84348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24374239	Eh
Final Single Point Energy	-2074.26684764
Nuclear Repulsion	3311.17735819	Eh
Dispersion correction	-0.023105251	Eh

Report data

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