lactofen_CONF354_gas

Title:	lactofen_CONF354_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363384
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_CONF354_gas
Cl	-0.898276	1.371681	2.323819
F	-5.409184	1.715417	-2.063900
F	-5.038636	-0.025243	-0.849688
F	-5.789553	1.774526	0.053733
O	2.627109	-2.221886	-0.066106
O	0.317354	2.986274	0.173298
O	0.246418	-3.047698	0.513416
O	1.512144	-1.663080	-1.929649
O	0.510957	-5.045875	-0.472805
O	4.822349	-1.044218	-1.233682
O	5.793814	0.079447	0.310846
N	4.840098	-0.198698	-0.372781
C	2.386969	0.044688	-0.530417
C	2.399758	-3.603900	-0.309188
C	1.370300	2.141641	0.053918
C	3.621216	0.568129	-0.169202
C	1.260135	0.845648	-0.430966
C	2.606202	2.648501	0.437251
C	2.146815	-1.368633	-0.959108
C	-0.941939	2.547448	-0.097866
C	3.731390	1.860433	0.320116
C	-3.545452	1.761018	-0.627275
C	3.280756	-4.382559	0.650823
C	-1.649470	1.800854	0.841766
C	-1.538279	2.887878	-1.297661
C	0.938599	-3.984141	-0.117209
C	-2.949447	1.412186	0.578838
C	-2.841587	2.499926	-1.564378
C	-4.953608	1.308881	-0.879369
C	-1.143761	-3.288666	0.756763
C	-1.369103	-4.133102	1.991710
H	2.663931	-3.856040	-1.339773
H	0.303626	0.436166	-0.727590
H	2.679235	3.659778	0.812945
H	4.698375	2.254911	0.596242
H	4.327783	-4.137013	0.480777
H	3.149145	-5.449971	0.486544
H	3.037278	-4.159024	1.689148
H	-0.977855	3.466331	-2.019612
H	-3.487380	0.839262	1.322660
H	-3.291352	2.775823	-2.506920
H	-1.604234	-3.745992	-0.120250
H	-1.573005	-2.295447	0.886618
H	-2.438911	-4.206849	2.189116
H	-0.899589	-3.686837	2.867941
H	-0.985684	-5.143714	1.863747

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	1.716089
F2	C29	1.332642
F3	C29	1.337160
F4	C29	1.336529
O5	C19	1.325208
O5	C14	1.421527
O6	C15	1.355121
O6	C20	1.360852
O7	C30	1.431741
O7	C26	1.324284
O8	C19	1.196435
O9	C26	1.198585
O10	N12	1.206801
O11	N12	1.205937
N12	C16	1.454353
C13	C16	1.388464
C13	C17	1.386067
C13	C19	1.496304
C14	C26	1.521981
C14	H32	1.093374
C14	C23	1.517922
C15	C17	1.388109
C15	C18	1.389714
C16	C21	1.386225
C17	H33	1.081929
C18	C21	1.378702
C18	H34	1.081277
C20	C24	1.393166
C20	C25	1.382397
C21	H35	1.080240
C22	C29	1.500294
C22	C27	1.389825
C22	C28	1.385487
C23	H37	1.087969
C23	H36	1.088795
C23	H38	1.089664
C24	C27	1.382076
C25	C28	1.385733
C25	H39	1.081617
C27	H40	1.082074
C28	H41	1.080182
C30	H43	1.089769
C30	H42	1.091024
C30	C31	1.512926
C31	H45	1.089668
C31	H46	1.088449
C31	H44	1.090365

Total SCF energy

	Value	Units
Total Energy	-2074.24150409	Eh
Nuclear Repulsion	3386.52464080	Eh
Electronic Energy	-5460.76614489	Eh
One Electron Energy	-9585.46521154	Eh
Two Electron Energy	4124.69906666	Eh
Potential Energy	-4141.86142446	Eh
Kinetic Energy	2067.61992037	Eh
Virial Ratio	2.00320251
Dispersion correction	-0.024951023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.32748	-22.10506	-0.77758
y	-25.87250	27.38569	1.51319
z	6.22609	-5.35024	0.87584
μ [Debye]			4.86372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24150409	Eh
Final Single Point Energy	-2074.26645512
Nuclear Repulsion	3386.5246408	Eh
Dispersion correction	-0.024951023	Eh

Report data

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