lactofen_CONF360_gas

Title:	lactofen_CONF360_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363381
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_CONF360_gas
Cl	-2.329740	1.942653	3.054513
F	-5.677421	4.023937	-1.580766
F	-5.404147	5.083229	0.274800
F	-4.141031	5.517334	-1.414109
O	3.134198	-2.546817	0.622643
O	-1.034036	0.612033	0.818784
O	2.451112	-5.928133	-0.180785
O	2.867292	-2.370062	-1.599182
O	1.070658	-4.211132	0.215051
O	4.724517	1.666814	-1.285684
O	4.895185	-0.376633	-0.668211
N	4.271923	0.643562	-0.837466
C	2.223649	-0.566513	-0.200327
C	3.451044	-3.922516	0.494283
C	0.248709	0.666154	0.381519
C	2.871252	0.636407	-0.448902
C	0.905373	-0.546035	0.221426
C	0.901917	1.867563	0.129678
C	2.811527	-1.911770	-0.497447
C	-1.911628	1.570076	0.424778
C	2.217619	1.846819	-0.286790
C	-3.778007	3.483633	-0.317422
C	4.030263	-4.384430	1.820312
C	-2.621119	2.265544	1.394214
C	-2.142794	1.832554	-0.919757
C	2.172645	-4.678546	0.153902
C	-3.560436	3.216918	1.023331
C	-3.069282	2.785844	-1.290210
C	-4.758292	4.531105	-0.753132
C	1.351350	-6.786546	-0.510914
C	1.916493	-8.134963	-0.885293
H	4.181912	-4.076708	-0.304674
H	0.380858	-1.474282	0.411127
H	0.399575	2.815250	0.268961
H	2.739583	2.774162	-0.471639
H	4.315444	-5.432839	1.760889
H	3.313644	-4.265028	2.632497
H	4.920811	-3.805414	2.060003
H	-1.598051	1.279692	-1.674325
H	-4.100715	3.745183	1.795802
H	-3.238203	2.976740	-2.341473
H	0.785270	-6.352058	-1.337206
H	0.676729	-6.864070	0.344609
H	2.469134	-8.582019	-0.059371
H	2.580517	-8.064977	-1.746018
H	1.102132	-8.810607	-1.145498

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	1.716320
F2	C29	1.336786
F3	C29	1.333647
F4	C29	1.338114
O5	C19	1.327405
O5	C14	1.417539
O6	C15	1.356305
O6	C20	1.357665
O7	C30	1.433644
O7	C26	1.323264
O8	C19	1.194555
O9	C26	1.198578
O10	N12	1.205315
O11	N12	1.207436
N12	C16	1.453586
C13	C16	1.388595
C13	C19	1.497864
C13	C17	1.384249
C14	C23	1.518951
C14	C26	1.523727
C14	H32	1.093744
C15	C17	1.387890
C15	C18	1.390499
C16	C21	1.385140
C17	H33	1.082933
C18	H34	1.081600
C18	C21	1.380198
C20	C25	1.389283
C20	C24	1.388114
C21	H35	1.080084
C22	C27	1.384230
C22	C28	1.391229
C22	C29	1.499333
C23	H38	1.088938
C23	H36	1.088127
C23	H37	1.089699
C24	C27	1.387438
C25	H39	1.082485
C25	C28	1.379992
C27	H40	1.080591
C28	H41	1.081725
C30	C31	1.509230
C30	H42	1.091781
C30	H43	1.092265
C31	H46	1.089672
C31	H44	1.089687
C31	H45	1.089345

Total SCF energy

	Value	Units
Total Energy	-2074.24313971	Eh
Nuclear Repulsion	3184.55196433	Eh
Electronic Energy	-5258.79510404	Eh
One Electron Energy	-9182.14604769	Eh
Two Electron Energy	3923.35094364	Eh
Potential Energy	-4141.85753323	Eh
Kinetic Energy	2067.61439352	Eh
Virial Ratio	2.00320599
Dispersion correction	-0.022534299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.49660	-35.06535	-0.56874
y	-58.32258	57.10050	-1.22208
z	-1.67374	2.30645	0.63271
μ [Debye]			3.78486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24313971	Eh
Final Single Point Energy	-2074.26567401
Nuclear Repulsion	3184.55196433	Eh
Dispersion correction	-0.022534299	Eh

Report data

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