lactofen_CONF117_gas

Title:	lactofen_CONF117_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363472
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_CONF117_gas
Cl	-0.983916	3.271106	-2.268771
F	-5.601287	2.076784	1.490221
F	-5.671777	1.729486	-0.633294
F	-5.161424	0.125385	0.710306
O	2.235444	-2.156759	0.790697
O	0.399797	2.986637	0.283413
O	0.297232	-4.909224	-0.297580
O	2.136741	-1.883784	-1.434385
O	-0.320329	-2.812001	0.209891
O	4.843793	-1.369452	-0.113955
O	6.007535	0.394512	0.217129
N	4.958986	-0.180680	0.067409
C	2.502825	0.004102	-0.042450
C	1.937936	-3.535704	0.642207
C	1.458332	2.149523	0.217010
C	3.741033	0.610700	0.111981
C	1.353297	0.780380	0.012129
C	2.705730	2.751740	0.359553
C	2.307707	-1.454230	-0.332720
C	-0.877121	2.517976	0.309064
C	3.843989	1.981732	0.308026
C	-3.550653	1.798057	0.392363
C	2.116072	-4.189572	2.001420
C	-1.668434	2.649023	-0.823792
C	-1.416311	1.992302	1.473621
C	0.504073	-3.679421	0.150253
C	-3.010251	2.300225	-0.779449
C	-2.748784	1.631479	1.516472
C	-5.003480	1.432274	0.482112
C	-1.005957	-5.232375	-0.798906
C	-1.196818	-4.761496	-2.224368
H	2.616277	-3.994109	-0.083005
H	0.389055	0.302094	-0.108270
H	2.769857	3.820790	0.508358
H	4.814036	2.442683	0.420074
H	1.923147	-5.258337	1.930861
H	1.438385	-3.763191	2.740555
H	3.138546	-4.053521	2.350562
H	-0.790640	1.888768	2.350407
H	-3.613282	2.428385	-1.666844
H	-3.158982	1.232951	2.434417
H	-1.773515	-4.818130	-0.143264
H	-1.059762	-6.318713	-0.739941
H	-1.165545	-3.676058	-2.298087
H	-2.169973	-5.093345	-2.587514
H	-0.434560	-5.176098	-2.883355

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	1.715668
F2	C29	1.337554
F3	C29	1.333824
F4	C29	1.336031
O5	C14	1.418467
O5	C19	1.326964
O6	C15	1.351172
O6	C20	1.360449
O7	C30	1.433198
O7	C26	1.325048
O8	C19	1.194743
O9	C26	1.198171
O10	N12	1.208032
O11	N12	1.205287
N12	C16	1.453162
C13	C16	1.387433
C13	C17	1.388165
C13	C19	1.499687
C14	C23	1.518794
C14	C26	1.522707
C14	H32	1.093716
C15	C17	1.388366
C15	C18	1.392475
C16	C21	1.388799
C17	H33	1.083059
C18	C21	1.375209
C18	H34	1.081260
C20	C25	1.386814
C20	C24	1.388061
C21	H35	1.079825
C22	C29	1.500853
C22	C28	1.390814
C22	C27	1.384684
C23	H38	1.088973
C23	H37	1.089670
C23	H36	1.088328
C24	C27	1.387119
C25	C28	1.381128
C25	H39	1.082099
C27	H40	1.080528
C28	H41	1.081531
C30	H43	1.089267
C30	C31	1.513307
C30	H42	1.091151
C31	H44	1.088388
C31	H45	1.090426
C31	H46	1.089585

Total SCF energy

	Value	Units
Total Energy	-2074.24325191	Eh
Nuclear Repulsion	3317.69008575	Eh
Electronic Energy	-5391.93333766	Eh
One Electron Energy	-9448.69635290	Eh
Two Electron Energy	4056.76301524	Eh
Potential Energy	-4141.84653750	Eh
Kinetic Energy	2067.60328559	Eh
Virial Ratio	2.00321143
Dispersion correction	-0.023463807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.57358	-20.42242	-0.84884
y	-36.33179	36.20188	-0.12991
z	4.05181	-3.14597	0.90584
μ [Debye]			3.17263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24325191	Eh
Final Single Point Energy	-2074.26671572
Nuclear Repulsion	3317.69008575	Eh
Dispersion correction	-0.023463807	Eh

Report data

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