lactofen_CONF40_gas

Title:	lactofen_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363371
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_CONF40_gas
Cl	-0.543341	2.432765	-2.342747
F	-5.219494	0.595843	-0.964996
F	-4.460348	-0.769031	0.512975
F	-5.484857	1.016554	1.130932
O	2.164556	-1.848193	1.065684
O	0.383905	3.090286	0.379620
O	-0.311347	-4.225219	0.197342
O	2.386420	-1.804191	-1.168156
O	-0.407460	-1.994266	0.356702
O	5.000974	-1.066728	0.120568
O	6.079797	0.734467	-0.301546
N	5.066392	0.124936	-0.068027
C	2.615313	0.207283	0.074297
C	1.606445	-3.149303	1.011686
C	1.492893	2.320938	0.250066
C	3.826760	0.876402	0.010864
C	1.444553	0.935732	0.207394
C	2.710950	2.989133	0.176479
C	2.428286	-1.268226	-0.101892
C	-0.836248	2.485286	0.332297
C	3.876564	2.263338	0.060250
C	-3.318987	1.257986	0.254827
C	1.617867	-3.708392	2.424074
C	-1.398367	2.125261	-0.887315
C	-1.523641	2.238217	1.508366
C	0.184726	-3.031163	0.473469
C	-2.638560	1.510772	-0.926072
C	-2.764600	1.628966	1.472895
C	-4.628583	0.527240	0.229479
C	-1.650046	-4.292054	-0.316815
C	-1.710197	-3.970245	-1.793927
H	2.188953	-3.795778	0.349392
H	0.504975	0.401936	0.266745
H	2.736736	4.069451	0.213351
H	4.827779	2.772563	0.011282
H	2.638520	-3.741493	2.802205
H	1.221410	-4.721592	2.432196
H	1.020931	-3.096251	3.099694
H	-1.075809	2.524519	2.450559
H	-3.054044	1.232971	-1.884213
H	-3.287135	1.439535	2.400217
H	-2.303792	-3.631205	0.254840
H	-1.959848	-5.319507	-0.131801
H	-1.439622	-2.935372	-1.993879
H	-2.728040	-4.124926	-2.153157
H	-1.050764	-4.619857	-2.368491

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	1.715783
F2	C29	1.334411
F3	C29	1.337532
F4	C29	1.336133
O5	C14	1.416789
O5	C19	1.330094
O6	C15	1.355926
O6	C20	1.362732
O7	C26	1.322159
O7	C30	1.435597
O8	C19	1.194123
O9	C26	1.199781
O10	N12	1.208268
O11	N12	1.205425
N12	C16	1.451762
C13	C17	1.385291
C13	C16	1.385405
C13	C19	1.497714
C14	C26	1.524769
C14	C23	1.519062
C14	H32	1.093562
C15	C17	1.386706
C15	C18	1.391245
C16	C21	1.388708
C17	H33	1.082251
C18	C21	1.378022
C18	H34	1.081255
C20	C25	1.384446
C20	C24	1.390341
C21	H35	1.080055
C22	C27	1.386147
C22	C28	1.388762
C22	C29	1.499891
C23	H36	1.088950
C23	H38	1.089730
C23	H37	1.088034
C24	C27	1.384622
C25	C28	1.382904
C25	H39	1.081781
C27	H40	1.080664
C28	H41	1.081135
C30	H43	1.088975
C30	C31	1.512957
C30	H42	1.091281
C31	H45	1.090402
C31	H44	1.088188
C31	H46	1.089482

Total SCF energy

	Value	Units
Total Energy	-2074.24338127	Eh
Nuclear Repulsion	3429.34264913	Eh
Electronic Energy	-5503.58603040	Eh
One Electron Energy	-9672.12871528	Eh
Two Electron Energy	4168.54268488	Eh
Potential Energy	-4141.86256602	Eh
Kinetic Energy	2067.61918475	Eh
Virial Ratio	2.00320378
Dispersion correction	-0.025197343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.89072	-14.30996	-1.41924
y	-26.01969	26.04650	0.02682
z	7.94738	-6.86003	1.08736
μ [Debye]			4.54500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24338127	Eh
Final Single Point Energy	-2074.26857862
Nuclear Repulsion	3429.34264913	Eh
Dispersion correction	-0.025197343	Eh

Report data

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