lactofen_CONF134_gas

Title:	lactofen_CONF134_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363462
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_CONF134_gas
Cl	-1.247654	3.920458	-1.990904
F	-5.375916	0.979708	1.640828
F	-5.787134	2.179226	-0.099977
F	-5.201308	0.123621	-0.323470
O	2.439611	-2.213367	0.701941
O	0.395918	2.876938	0.140193
O	0.149878	-4.781881	-0.102918
O	2.148420	-1.925607	-1.504885
O	-0.190766	-2.625752	0.415048
O	4.975290	-1.327596	-0.255755
O	6.049227	0.380574	0.457380
N	5.038130	-0.179898	0.115481
C	2.590238	-0.044108	-0.124024
C	2.022734	-3.563176	0.588699
C	1.476960	2.065636	0.143623
C	3.799857	0.580542	0.140658
C	1.423772	0.706014	-0.130279
C	2.694676	2.685061	0.410125
C	2.413083	-1.501626	-0.419883
C	-0.873333	2.398606	0.197296
C	3.854126	1.942659	0.403679
C	-3.541998	1.647767	0.334733
C	2.319649	-4.247173	1.911448
C	-1.781840	2.866401	-0.746119
C	-1.303170	1.538151	1.196824
C	0.530549	-3.574321	0.280941
C	-3.114582	2.501551	-0.670476
C	-2.631399	1.158256	1.261793
C	-4.982093	1.232840	0.390241
C	-1.230032	-4.981117	-0.437197
C	-1.545735	-4.505958	-1.838702
H	2.561087	-4.066372	-0.219341
H	0.485362	0.211907	-0.346516
H	2.722237	3.747099	0.611079
H	4.802563	2.419404	0.602051
H	3.386205	-4.198028	2.125723
H	2.033115	-5.295941	1.863860
H	1.780709	-3.777010	2.733472
H	-0.601021	1.171876	1.934362
H	-3.804937	2.893247	-1.404281
H	-2.946311	0.489874	2.050585
H	-1.868859	-4.488760	0.297665
H	-1.379435	-6.056478	-0.350038
H	-0.908703	-4.994553	-2.575183
H	-1.426305	-3.428681	-1.936715
H	-2.581212	-4.749949	-2.077765

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	1.716357
F2	C29	1.335343
F3	C29	1.335684
F4	C29	1.337088
O5	C14	1.417249
O5	C19	1.328822
O6	C15	1.351619
O6	C20	1.357594
O7	C30	1.433733
O7	C26	1.323049
O8	C19	1.194586
O9	C26	1.199193
O10	N12	1.207881
O11	N12	1.205546
N12	C16	1.453349
C13	C16	1.386875
C13	C17	1.386854
C13	C19	1.497757
C14	C23	1.518445
C14	C26	1.523632
C14	H32	1.093599
C15	C17	1.387957
C15	C18	1.391957
C16	C21	1.388340
C17	H33	1.082365
C18	C21	1.376781
C18	H34	1.081234
C20	C25	1.387155
C20	C24	1.390773
C21	H35	1.079894
C22	C28	1.388615
C22	C29	1.499706
C22	C27	1.386390
C23	H36	1.088977
C23	H38	1.089602
C23	H37	1.088247
C24	C27	1.383849
C25	C28	1.383016
C25	H39	1.082189
C27	H40	1.080965
C28	H41	1.080785
C30	H43	1.089183
C30	C31	1.513162
C30	H42	1.091118
C31	H45	1.088300
C31	H46	1.090365
C31	H44	1.089467

Total SCF energy

	Value	Units
Total Energy	-2074.24300674	Eh
Nuclear Repulsion	3322.56301897	Eh
Electronic Energy	-5396.80602571	Eh
One Electron Energy	-9458.31208068	Eh
Two Electron Energy	4061.50605497	Eh
Potential Energy	-4141.85867215	Eh
Kinetic Energy	2067.61566541	Eh
Virial Ratio	2.00320531
Dispersion correction	-0.023555000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.24484	-20.06001	-0.81518
y	-36.73887	36.38215	-0.35672
z	4.86785	-3.96685	0.90100
μ [Debye]			3.21873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24300674	Eh
Final Single Point Energy	-2074.26656174
Nuclear Repulsion	3322.56301897	Eh
Dispersion correction	-0.023555000	Eh

Report data

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