lactofen_CONF223_gas

Title:	lactofen_CONF223_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363418
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_CONF223_gas
Cl	-0.508631	2.606798	-1.936942
F	-5.332968	1.064885	-0.776947
F	-5.207182	0.213343	1.198263
F	-5.671383	2.296375	0.955390
O	2.217223	-2.151171	0.632220
O	0.455163	2.899334	0.854142
O	0.143084	-4.668131	-0.731266
O	2.295154	-1.737663	-1.571512
O	-0.341753	-2.571402	-0.109868
O	4.942809	-1.256211	-0.279787
O	6.030731	0.575194	-0.493075
N	5.019854	-0.050500	-0.294728
C	2.575939	0.050052	-0.033363
C	1.835043	-3.491596	0.375050
C	1.519530	2.124512	0.538834
C	3.802176	0.697090	-0.035459
C	1.427102	0.767504	0.262784
C	2.752547	2.769241	0.528299
C	2.386045	-1.380370	-0.435321
C	-0.815289	2.427578	0.732648
C	3.893165	2.053887	0.241571
C	-3.467876	1.647482	0.540916
C	1.900363	-4.244212	1.692444
C	-1.410430	2.278512	-0.514677
C	-1.546687	2.166526	1.880519
C	0.420165	-3.493235	-0.188550
C	-2.736953	1.888397	-0.610323
C	-2.870884	1.784039	1.788394
C	-4.924495	1.298340	0.471017
C	-1.159159	-4.844909	-1.302037
C	-1.213293	-6.229181	-1.901470
H	2.512881	-3.950319	-0.350112
H	0.473583	0.253193	0.267930
H	2.805990	3.826891	0.746534
H	4.854443	2.546132	0.236641
H	2.911074	-4.204334	2.095855
H	1.639083	-5.289798	1.540517
H	1.218074	-3.819229	2.428152
H	-1.071572	2.285073	2.845005
H	-3.181796	1.787043	-1.589806
H	-3.431407	1.595004	2.693849
H	-1.331488	-4.079112	-2.060955
H	-1.920222	-4.717697	-0.528823
H	-1.053969	-6.999964	-1.147999
H	-0.466685	-6.354474	-2.684898
H	-2.194429	-6.394595	-2.345743

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	1.715765
F2	C29	1.333704
F3	C29	1.336420
F4	C29	1.337360
O5	C14	1.417370
O5	C19	1.327509
O6	C15	1.353752
O6	C20	1.360648
O7	C26	1.323516
O7	C30	1.432783
O8	C19	1.194508
O9	C26	1.198535
O10	N12	1.208262
O11	N12	1.205283
N12	C16	1.452188
C13	C17	1.386458
C13	C16	1.386477
C13	C19	1.497911
C14	C26	1.522999
C14	C23	1.518626
C14	H32	1.093504
C15	C18	1.391444
C15	C17	1.387882
C16	C21	1.387776
C17	H33	1.083393
C18	H34	1.081252
C18	C21	1.376573
C20	C25	1.385893
C20	C24	1.390048
C21	H35	1.079993
C22	C29	1.499508
C22	C27	1.384789
C22	C28	1.389694
C23	H36	1.088975
C23	H38	1.089677
C23	H37	1.088393
C24	C27	1.386002
C25	C28	1.381405
C25	H39	1.081675
C27	H40	1.080530
C28	H41	1.081559
C30	C31	1.509457
C30	H42	1.091833
C30	H43	1.092364
C31	H44	1.089591
C31	H45	1.089441
C31	H46	1.089664

Total SCF energy

	Value	Units
Total Energy	-2074.24397263	Eh
Nuclear Repulsion	3338.34229787	Eh
Electronic Energy	-5412.58627051	Eh
One Electron Energy	-9490.11716523	Eh
Two Electron Energy	4077.53089473	Eh
Potential Energy	-4141.86553412	Eh
Kinetic Energy	2067.62156148	Eh
Virial Ratio	2.00320291
Dispersion correction	-0.023519354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.04386	-18.10390	-1.06005
y	-37.57011	37.29621	-0.27390
z	3.81734	-2.71225	1.10509
μ [Debye]			3.95407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24397263	Eh
Final Single Point Energy	-2074.26749199
Nuclear Repulsion	3338.34229787	Eh
Dispersion correction	-0.023519354	Eh

Report data

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