lactofen_CONF93_gas

Title:	lactofen_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363340
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_CONF93_gas
Cl	-0.447899	2.414535	2.362917
F	-5.375017	1.198138	1.253707
F	-5.775007	2.384067	-0.498500
F	-5.211639	0.323074	-0.707406
O	2.051580	-1.833896	0.605730
O	0.351603	3.194223	-0.369628
O	-0.099369	-4.472941	-0.363235
O	2.306440	-1.779486	-1.624309
O	-0.454803	-2.264605	-0.249841
O	4.835147	-1.119564	-0.110034
O	6.001221	0.670093	-0.240499
N	4.950976	0.079186	-0.205723
C	2.499716	0.229067	-0.373540
C	1.630043	-3.184600	0.544157
C	1.427475	2.373663	-0.326970
C	3.729010	0.862403	-0.270972
C	1.340564	0.990735	-0.397200
C	2.664763	3.003634	-0.233531
C	2.319241	-1.247383	-0.554963
C	-0.909390	2.691374	-0.273083
C	3.813875	2.246652	-0.205626
C	-3.540220	1.844986	-0.075715
C	1.614970	-3.722261	1.964789
C	-1.431601	2.319287	0.959767
C	-1.701005	2.619143	-1.408348
C	0.240562	-3.225624	-0.078903
C	-2.747875	1.896206	1.059344
C	-3.014712	2.202540	-1.311848
C	-4.980095	1.432045	0.001397
C	-1.392049	-4.695487	-0.940380
C	-1.529453	-6.175642	-1.202497
H	2.315990	-3.775191	-0.069922
H	0.383726	0.488942	-0.476751
H	2.713952	4.082243	-0.177370
H	4.777170	2.728077	-0.125487
H	1.318930	-4.769343	1.967907
H	0.923187	-3.163747	2.594838
H	2.610456	-3.651463	2.400314
H	-1.282388	2.909910	-2.362428
H	-3.136938	1.621084	2.029198
H	-3.624199	2.162823	-2.204581
H	-1.482783	-4.120826	-1.864239
H	-2.166477	-4.341704	-0.256179
H	-0.768688	-6.530847	-1.896824
H	-2.505007	-6.377501	-1.644152
H	-1.453253	-6.755250	-0.282879

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	1.716267
F2	C29	1.333775
F3	C29	1.337209
F4	C29	1.336350
O5	C14	1.416293
O5	C19	1.327723
O6	C15	1.353750
O6	C20	1.360985
O7	C26	1.323706
O7	C30	1.433054
O8	C19	1.194487
O9	C26	1.198461
O10	N12	1.208128
O11	N12	1.205568
N12	C16	1.452889
C13	C17	1.387203
C13	C16	1.386650
C13	C19	1.498463
C14	C26	1.523333
C14	C23	1.519046
C14	H32	1.093807
C15	C17	1.387435
C15	C18	1.391573
C16	C21	1.388387
C17	H33	1.083358
C18	C21	1.376321
C18	H34	1.081190
C20	C24	1.389630
C20	C25	1.385893
C21	H35	1.079875
C22	C29	1.499902
C22	C27	1.385205
C22	C28	1.389974
C23	H38	1.088892
C23	H37	1.089708
C23	H36	1.088131
C24	C27	1.386178
C25	C28	1.381556
C25	H39	1.081690
C27	H40	1.080592
C28	H41	1.081677
C30	H42	1.091780
C30	C31	1.509452
C30	H43	1.092260
C31	H45	1.089730
C31	H44	1.089506
C31	H46	1.089701

Total SCF energy

	Value	Units
Total Energy	-2074.24428601	Eh
Nuclear Repulsion	3347.04616093	Eh
Electronic Energy	-5421.29044694	Eh
One Electron Energy	-9507.50723230	Eh
Two Electron Energy	4086.21678536	Eh
Potential Energy	-4141.85541917	Eh
Kinetic Energy	2067.61113316	Eh
Virial Ratio	2.00320812
Dispersion correction	-0.023636313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.12152	-16.36143	-1.23992
y	-35.49117	35.40568	-0.08549
z	-5.56668	5.79086	0.22418
μ [Debye]			3.21008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24428601	Eh
Final Single Point Energy	-2074.26792232
Nuclear Repulsion	3347.04616093	Eh
Dispersion correction	-0.023636313	Eh

Report data

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