lactofen_CONF113_gas

Title:	lactofen_CONF113_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363475
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_CONF113_gas
Cl	-1.103220	3.115478	2.701882
F	-5.739324	2.248058	0.275558
F	-5.333806	1.060535	-1.475615
F	-5.221224	0.175175	0.483582
O	2.345653	-2.105032	0.682954
O	0.423816	2.864378	0.256703
O	0.186597	-4.769138	-0.168667
O	2.258519	-2.029461	-1.557153
O	-0.255204	-2.597856	0.174095
O	4.979792	-1.290254	-0.563566
O	6.006971	0.526939	-1.040090
N	5.022303	-0.094088	-0.727231
C	2.594964	-0.024119	-0.331590
C	1.940927	-3.463925	0.662578
C	1.495271	2.084129	-0.011694
C	3.793714	0.650135	-0.507554
C	1.439899	0.697888	-0.071311
C	2.700660	2.754106	-0.197556
C	2.423160	-1.503329	-0.497077
C	-0.846257	2.403042	0.119846
C	3.849597	2.035149	-0.441206
C	-3.507618	1.663056	-0.119887
C	2.071682	-3.996909	2.078733
C	-1.701874	2.512326	1.211556
C	-1.323081	1.906090	-1.082556
C	0.496866	-3.531743	0.182393
C	-3.031792	2.154194	1.088048
C	-2.650168	1.530850	-1.202142
C	-4.955115	1.283179	-0.215709
C	-1.140201	-5.017827	-0.652949
C	-1.293996	-4.622363	-2.105719
H	2.574730	-4.041859	-0.015599
H	0.510480	0.163752	0.084072
H	2.728073	3.833519	-0.140404
H	4.790099	2.547974	-0.578913
H	1.791249	-5.047931	2.111876
H	1.435688	-3.445479	2.770559
H	3.103542	-3.911798	2.416199
H	-0.658026	1.823843	-1.932559
H	-3.684514	2.262904	1.943755
H	-3.004205	1.150175	-2.149135
H	-1.870755	-4.503829	-0.026277
H	-1.279878	-6.090546	-0.526753
H	-0.559686	-5.127229	-2.732655
H	-1.188462	-3.548152	-2.244710
H	-2.286337	-4.909142	-2.454960

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	1.715590
F2	C29	1.336906
F3	C29	1.334294
F4	C29	1.336972
O5	C14	1.418030
O5	C19	1.326849
O6	C15	1.352347
O6	C20	1.358178
O7	C30	1.434144
O7	C26	1.323124
O8	C19	1.194857
O9	C26	1.199093
O10	N12	1.208059
O11	N12	1.205457
N12	C16	1.453120
C13	C16	1.386573
C13	C17	1.386800
C13	C19	1.498321
C14	C23	1.518770
C14	C26	1.523315
C14	H32	1.093452
C15	C18	1.391537
C15	C17	1.388627
C16	C21	1.387728
C17	H33	1.083173
C18	H34	1.081273
C18	C21	1.377070
C20	C24	1.391350
C20	C25	1.385674
C21	H35	1.080045
C22	C28	1.387074
C22	C29	1.499579
C22	C27	1.388068
C23	H38	1.088973
C23	H37	1.089581
C23	H36	1.088296
C24	C27	1.382821
C25	C28	1.384293
C25	H39	1.082390
C27	H40	1.081711
C28	H41	1.080302
C30	H43	1.089110
C30	H42	1.091156
C30	C31	1.513468
C31	H45	1.088295
C31	H44	1.089564
C31	H46	1.090391

Total SCF energy

	Value	Units
Total Energy	-2074.24330877	Eh
Nuclear Repulsion	3327.02258507	Eh
Electronic Energy	-5401.26589383	Eh
One Electron Energy	-9467.27608841	Eh
Two Electron Energy	4066.01019457	Eh
Potential Energy	-4141.85751142	Eh
Kinetic Energy	2067.61420265	Eh
Virial Ratio	2.00320616
Dispersion correction	-0.023541677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.93109	-19.78226	-0.85116
y	-34.39192	34.19799	-0.19393
z	-6.43195	6.76178	0.32982
μ [Debye]			2.37202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24330877	Eh
Final Single Point Energy	-2074.26685045
Nuclear Repulsion	3327.02258507	Eh
Dispersion correction	-0.023541677	Eh

Report data

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