lactofen_CONF184_gas

Title:	lactofen_CONF184_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363441
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_CONF184_gas
Cl	-1.973787	0.896848	2.278897
F	-5.760002	4.957317	-0.529925
F	-5.409414	4.764105	1.587662
F	-4.072318	5.932885	0.375338
O	2.647536	-2.676657	0.578924
O	-1.493724	0.367079	-0.579568
O	2.810226	-5.977501	-0.700800
O	3.157048	-2.285542	-1.572386
O	1.139471	-4.479568	-0.736579
O	4.601066	-0.411844	0.270954
O	4.533828	1.722964	0.135438
N	4.017384	0.633787	0.113763
C	1.958045	-0.651031	-0.332863
C	3.161420	-3.994418	0.484677
C	-0.154175	0.489652	-0.406452
C	2.581738	0.569852	-0.100358
C	0.583533	-0.686263	-0.480341
C	0.476756	1.708521	-0.189102
C	2.692609	-1.943377	-0.526509
C	-2.292388	1.441687	-0.336353
C	1.847991	1.741506	-0.034422
C	-3.960007	3.605676	0.141424
C	3.219816	-4.557640	1.894210
C	-2.613703	1.801618	0.968395
C	-2.813707	2.162941	-1.397335
C	2.238234	-4.819929	-0.401728
C	-3.444670	2.883154	1.207755
C	-3.648567	3.241252	-1.161958
C	-4.809114	4.816824	0.396851
C	2.089459	-6.893043	-1.535221
C	2.246646	-6.559243	-3.002636
H	4.162925	-3.982750	0.044882
H	0.080360	-1.628969	-0.656537
H	-0.083052	2.631909	-0.135903
H	2.345528	2.683225	0.143873
H	3.859142	-3.935166	2.518368
H	3.635497	-5.563132	1.881695
H	2.229480	-4.596835	2.347255
H	-2.563735	1.868768	-2.407951
H	-3.681767	3.145166	2.229343
H	-4.048832	3.792097	-2.001744
H	1.036961	-6.914856	-1.248476
H	2.522167	-7.867473	-1.311670
H	1.751761	-7.323441	-3.602761
H	3.296447	-6.534596	-3.292956
H	1.796411	-5.598816	-3.247357

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	1.716251
F2	C29	1.335230
F3	C29	1.334605
F4	C29	1.337506
O5	C19	1.327295
O5	C14	1.417552
O6	C15	1.356239
O6	C20	1.360809
O7	C26	1.325365
O7	C30	1.433172
O8	C19	1.194420
O9	C26	1.198020
O10	N12	1.207782
O11	N12	1.205608
N12	C16	1.452933
C13	C16	1.390542
C13	C19	1.499080
C13	C17	1.382850
C14	C26	1.522976
C14	C23	1.519017
C14	H32	1.093878
C15	C17	1.390125
C15	C18	1.389589
C16	C21	1.384018
C17	H33	1.083016
C18	H34	1.081139
C18	C21	1.380326
C20	C24	1.391101
C20	C25	1.384797
C21	H35	1.079892
C22	C27	1.387326
C22	C29	1.501035
C22	C28	1.388742
C23	H36	1.088937
C23	H37	1.088100
C23	H38	1.089748
C24	C27	1.384745
C25	H39	1.081836
C25	C28	1.383889
C27	H40	1.080975
C28	H41	1.081149
C30	H43	1.089369
C30	C31	1.513089
C30	H42	1.091078
C31	H46	1.088586
C31	H45	1.089484
C31	H44	1.090440

Total SCF energy

	Value	Units
Total Energy	-2074.24331373	Eh
Nuclear Repulsion	3221.36142376	Eh
Electronic Energy	-5295.60473749	Eh
One Electron Energy	-9255.88007956	Eh
Two Electron Energy	3960.27534207	Eh
Potential Energy	-4141.84802143	Eh
Kinetic Energy	2067.60470770	Eh
Virial Ratio	2.00321077
Dispersion correction	-0.023282913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.73213	-33.81014	-1.07800
y	-53.49526	52.58078	-0.91448
z	-12.65333	12.62282	-0.03052
μ [Debye]			3.59401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24331373	Eh
Final Single Point Energy	-2074.26659664
Nuclear Repulsion	3221.36142376	Eh
Dispersion correction	-0.023282913	Eh

Report data

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