lactofen_CONF240_gas

Title:	lactofen_CONF240_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363411
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_CONF240_gas
Cl	-0.441410	3.010994	-1.842692
F	-5.550053	0.593047	0.802468
F	-5.296862	1.157780	-1.258145
F	-4.566405	-0.743942	-0.564537
O	2.456427	-2.227670	0.359575
O	0.354482	2.703360	0.974509
O	-0.109162	-2.518584	0.115111
O	2.131864	-1.627218	-1.777558
O	0.041579	-4.583492	-0.746087
O	6.074324	0.645616	-0.227383
O	4.971182	-1.127965	-0.696435
N	5.048381	0.022579	-0.336739
C	2.597777	0.035509	-0.143932
C	2.029339	-3.553325	0.077385
C	1.466566	2.010006	0.624338
C	3.805507	0.701026	-0.011312
C	1.424638	0.698824	0.177621
C	2.681959	2.673682	0.754707
C	2.418637	-1.365370	-0.648346
C	-0.867154	2.180071	0.679567
C	3.849401	2.015712	0.435792
C	-3.378050	1.157864	0.102808
C	2.323466	-4.391823	1.308689
C	-1.375357	2.266575	-0.612909
C	-1.617551	1.582109	1.677532
C	0.543613	-3.613734	-0.254436
C	-2.629623	1.755924	-0.900933
C	-2.873821	1.074049	1.393902
C	-4.707502	0.547039	-0.229670
C	-1.521271	-2.462290	-0.127610
C	-2.310781	-3.121628	0.981217
H	2.567889	-3.955498	-0.784641
H	0.485220	0.171782	0.083413
H	2.703185	3.698150	1.099588
H	4.798095	2.523073	0.529895
H	2.020775	-5.422324	1.134466
H	1.791790	-4.016800	2.183036
H	3.390849	-4.382120	1.523877
H	-1.212598	1.523674	2.678754
H	-3.007458	1.834252	-1.910669
H	-3.448176	0.614013	2.185716
H	-1.754460	-2.907029	-1.095506
H	-1.749312	-1.398159	-0.180797
H	-3.375509	-2.970020	0.805184
H	-2.067922	-2.688890	1.951933
H	-2.129470	-4.194294	1.021509

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	1.714288
F2	C29	1.333161
F3	C29	1.333458
F4	C29	1.341147
O5	C14	1.421055
O5	C19	1.326987
O6	C15	1.356499
O6	C20	1.361329
O7	C30	1.433923
O7	C26	1.327416
O8	C19	1.194120
O9	C26	1.197576
O10	N12	1.205277
O11	N12	1.207929
N12	C16	1.452904
C13	C16	1.385320
C13	C17	1.385510
C13	C19	1.499662
C14	C23	1.518453
C14	C26	1.523528
C14	H32	1.093100
C15	C18	1.390914
C15	C17	1.385825
C16	C21	1.389326
C17	H33	1.081275
C18	C21	1.377517
C18	H34	1.081170
C20	C25	1.384409
C20	C24	1.391491
C21	H35	1.079949
C22	C28	1.388595
C22	C27	1.387557
C22	C29	1.500364
C23	H38	1.088902
C23	H37	1.089864
C23	H36	1.088075
C24	C27	1.384524
C25	H39	1.081595
C25	C28	1.384480
C27	H40	1.080954
C28	H41	1.080965
C30	C31	1.512465
C30	H42	1.090409
C30	H43	1.089590
C31	H46	1.088627
C31	H44	1.089779
C31	H45	1.090198

Total SCF energy

	Value	Units
Total Energy	-2074.24026977	Eh
Nuclear Repulsion	3455.26454839	Eh
Electronic Energy	-5529.50481816	Eh
One Electron Energy	-9722.61743570	Eh
Two Electron Energy	4193.11261755	Eh
Potential Energy	-4141.86108583	Eh
Kinetic Energy	2067.62081605	Eh
Virial Ratio	2.00320148
Dispersion correction	-0.027681357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.37625	-14.60122	-1.22497
y	-24.62043	25.80684	1.18641
z	14.93431	-13.11661	1.81770
μ [Debye]			6.33523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24026977	Eh
Final Single Point Energy	-2074.26795113
Nuclear Repulsion	3455.26454839	Eh
Dispersion correction	-0.027681357	Eh

Report data

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