lactofen_CONF362_gas

Title:	lactofen_CONF362_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363379
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_CONF362_gas
Cl	-0.526835	3.072730	-1.680560
F	-4.887385	-0.511879	-0.447218
F	-5.753151	0.913893	0.909425
F	-5.465431	1.432333	-1.161342
O	2.647271	-2.322344	0.117834
O	0.251175	2.614595	1.126733
O	0.204566	-3.215248	0.141090
O	1.779571	-1.579770	-1.814152
O	0.711202	-5.131836	-0.900071
O	4.835621	-0.994770	-1.045068
O	5.936513	0.343023	0.212948
N	4.911963	-0.077564	-0.263105
C	2.450152	-0.023446	-0.147615
C	2.495816	-3.673458	-0.298279
C	1.346734	1.905758	0.762628
C	3.671961	0.578498	0.117036
C	1.283043	0.649131	0.177007
C	2.575086	2.500853	1.027801
C	2.280645	-1.386248	-0.746970
C	-0.988295	2.154450	0.805215
C	3.736148	1.833840	0.705137
C	-3.551596	1.297727	0.201893
C	3.220402	-4.541234	0.714454
C	-1.494260	2.322329	-0.479597
C	-1.765077	1.554762	1.781940
C	1.035651	-4.089663	-0.405193
C	-2.775869	1.892535	-0.781923
C	-3.047503	1.130949	1.485085
C	-4.922759	0.787629	-0.127771
C	-1.196029	-3.498658	0.054446
C	-1.941086	-2.298249	0.586357
H	2.939799	-3.814156	-1.287911
H	0.332747	0.171732	-0.022589
H	2.610493	3.483140	1.478182
H	4.694448	2.292549	0.899393
H	4.275413	-4.273904	0.750331
H	3.143207	-5.586940	0.424260
H	2.800081	-4.427064	1.713492
H	-1.360860	1.434405	2.778033
H	-3.153067	2.034731	-1.784990
H	-3.644649	0.671699	2.260354
H	-1.424501	-4.395290	0.635147
H	-1.468510	-3.701957	-0.982850
H	-3.013443	-2.485201	0.547602
H	-1.742833	-1.408409	-0.011611
H	-1.674122	-2.086046	1.621609

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	1.715029
F2	C29	1.338663
F3	C29	1.334642
F4	C29	1.333569
O5	C14	1.421829
O5	C19	1.326113
O6	C20	1.360659
O6	C15	1.354722
O7	C30	1.431606
O7	C26	1.324284
O8	C19	1.194740
O9	C26	1.198456
O10	N12	1.207709
O11	N12	1.205497
N12	C16	1.453454
C13	C16	1.387514
C13	C17	1.385598
C13	C19	1.498395
C14	C23	1.517791
C14	H32	1.093750
C14	C26	1.522084
C15	C18	1.390433
C15	C17	1.387847
C16	C21	1.387756
C17	H33	1.082040
C18	C21	1.377346
C18	H34	1.081196
C20	C25	1.384560
C20	C24	1.391016
C21	H35	1.080041
C22	C28	1.388707
C22	C27	1.386882
C22	C29	1.499655
C23	H37	1.087967
C23	H36	1.088945
C23	H38	1.089854
C24	C27	1.385152
C25	H39	1.081702
C25	C28	1.382880
C27	H40	1.081037
C28	H41	1.080988
C30	H43	1.091586
C30	C31	1.509643
C30	H42	1.092411
C31	H46	1.089976
C31	H44	1.089221
C31	H45	1.090268

Total SCF energy

	Value	Units
Total Energy	-2074.24164971	Eh
Nuclear Repulsion	3416.97741133	Eh
Electronic Energy	-5491.21906104	Eh
One Electron Energy	-9646.21197577	Eh
Two Electron Energy	4154.99291473	Eh
Potential Energy	-4141.86730146	Eh
Kinetic Energy	2067.62565175	Eh
Virial Ratio	2.00319980
Dispersion correction	-0.027041918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.17373	-19.22543	-1.05170
y	-25.50365	26.61817	1.11453
z	12.13234	-10.34316	1.78918
μ [Debye]			5.98776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24164971	Eh
Final Single Point Energy	-2074.26869163
Nuclear Repulsion	3416.97741133	Eh
Dispersion correction	-0.027041918	Eh

Report data

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