lactofen_CONF118_gas

Title:	lactofen_CONF118_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363471
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_CONF118_gas
Cl	-0.262783	2.302366	2.409747
F	-4.614132	-0.506418	-0.109843
F	-5.205778	0.966229	1.340242
F	-5.540459	1.320814	-0.757998
O	2.121984	-1.967879	0.637941
O	0.472311	3.044243	-0.344557
O	-0.268648	-4.436536	-0.215309
O	2.332945	-1.953258	-1.597045
O	-0.436457	-2.204600	-0.110625
O	4.925220	-1.301871	-0.157255
O	6.110978	0.471689	-0.330709
N	5.054542	-0.105722	-0.268139
C	2.604075	0.068244	-0.380535
C	1.599178	-3.284127	0.603175
C	1.551703	2.224397	-0.331079
C	3.840952	0.690725	-0.318031
C	1.453463	0.841595	-0.383001
C	2.796571	2.844417	-0.281851
C	2.387088	-1.406460	-0.536329
C	-0.772146	2.503212	-0.223731
C	3.939114	2.075364	-0.274726
C	-3.322999	1.444223	0.012263
C	1.604310	-3.812900	2.027230
C	-1.254752	2.115995	1.021766
C	-1.571097	2.365234	-1.345487
C	0.184612	-3.219468	0.039300
C	-2.528279	1.585833	1.140370
C	-2.845716	1.839191	-1.230257
C	-4.677858	0.808377	0.124332
C	-1.599623	-4.563480	-0.735714
C	-1.660588	-4.290118	-2.222758
H	2.210689	-3.927806	-0.035472
H	0.492062	0.345551	-0.428368
H	2.858933	3.923083	-0.241224
H	4.908862	2.548295	-0.226822
H	0.984298	-3.200722	2.681611
H	2.620314	-3.814188	2.419040
H	1.231466	-4.834812	2.051705
H	-1.186811	2.673152	-2.308592
H	-2.882114	1.288794	2.117679
H	-3.457284	1.739326	-2.115983
H	-2.279062	-3.907468	-0.189057
H	-1.877718	-5.594350	-0.520864
H	-1.422009	-3.253795	-2.453555
H	-2.670543	-4.488466	-2.582961
H	-0.977073	-4.936061	-2.772841

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	1.716167
F2	C29	1.337006
F3	C29	1.334936
F4	C29	1.336106
O5	C14	1.416702
O5	C19	1.328300
O6	C15	1.355513
O6	C20	1.362346
O7	C26	1.323452
O7	C30	1.434723
O8	C19	1.194587
O9	C26	1.199234
O10	N12	1.208218
O11	N12	1.205560
N12	C16	1.452452
C13	C16	1.386093
C13	C17	1.386357
C13	C19	1.498702
C14	C26	1.524183
C14	C23	1.519065
C14	H32	1.093681
C15	C17	1.387259
C15	C18	1.391598
C16	C21	1.388789
C17	H33	1.082779
C18	C21	1.377279
C18	H34	1.081231
C20	C24	1.390722
C20	C25	1.384087
C21	H35	1.079986
C22	C27	1.387177
C22	C28	1.388400
C22	C29	1.500834
C23	H37	1.088936
C23	H36	1.089675
C23	H38	1.088079
C24	C27	1.384561
C25	C28	1.383710
C25	H39	1.081693
C27	H40	1.081002
C28	H41	1.080971
C30	H43	1.089124
C30	C31	1.513190
C30	H42	1.091248
C31	H45	1.090457
C31	H44	1.088188
C31	H46	1.089507

Total SCF energy

	Value	Units
Total Energy	-2074.24395381	Eh
Nuclear Repulsion	3405.77639775	Eh
Electronic Energy	-5480.02035156	Eh
One Electron Energy	-9624.99397865	Eh
Two Electron Energy	4144.97362709	Eh
Potential Energy	-4141.84714425	Eh
Kinetic Energy	2067.60319044	Eh
Virial Ratio	2.00321182
Dispersion correction	-0.024663455	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.76082	-14.11766	-1.35685
y	-27.96266	28.06620	0.10354
z	-8.29931	8.47547	0.17617
μ [Debye]			3.48772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24395381	Eh
Final Single Point Energy	-2074.26861726
Nuclear Repulsion	3405.77639775	Eh
Dispersion correction	-0.024663455	Eh

Report data

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