lactofen_CONF219_gas

Title:	lactofen_CONF219_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/288131
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H15ClF3NO7
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

46
lactofen_CONF219_gas
Cl	-0.489408	3.192968	-1.767159
F	-4.877217	-0.046385	-0.286680
F	-5.520287	1.166844	1.369205
F	-5.473203	1.990101	-0.620771
O	2.302478	-2.175749	0.501640
O	0.485819	2.884058	0.988779
O	-0.107140	-4.576342	-0.473002
O	1.991714	-1.657903	-1.659052
O	-0.355334	-2.463365	0.226743
O	6.024012	0.513168	-0.436963
O	4.840304	-1.257177	-0.645704
N	4.974104	-0.078850	-0.414035
C	2.536384	0.057048	-0.106033
C	1.828211	-3.490152	0.269249
C	1.533979	2.115422	0.609601
C	3.778408	0.672188	-0.073550
C	1.407363	0.784643	0.238757
C	2.782631	2.729185	0.635216
C	2.287872	-1.354836	-0.542765
C	-0.784982	2.433560	0.796125
C	3.902761	2.006053	0.293501
C	-3.412717	1.634743	0.442243
C	2.122769	-4.306344	1.515879
C	-1.384159	2.544662	-0.454947
C	-1.497567	1.909636	1.859364
C	0.330218	-3.420372	0.000242
C	-2.697589	2.148458	-0.631187
C	-2.812450	1.512113	1.686436
C	-4.827741	1.185911	0.228039
C	-1.507776	-4.691864	-0.753832
C	-1.749258	-6.065677	-1.331027
H	2.329795	-3.934765	-0.595027
H	0.442424	0.293031	0.221739
H	2.863381	3.768508	0.922047
H	4.875125	2.475427	0.310386
H	3.194517	-4.319016	1.708485
H	1.792075	-5.334170	1.379964
H	1.620647	-3.892346	2.389995
H	-1.020030	1.825902	2.826223
H	-3.150020	2.251612	-1.607884
H	-3.357257	1.110660	2.528750
H	-1.805445	-3.910519	-1.455738
H	-2.079798	-4.542872	0.164780
H	-2.809952	-6.186383	-1.549471
H	-1.461028	-6.851456	-0.633335
H	-1.198600	-6.211477	-2.259648

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	1.715453
F2	C29	1.336390
F3	C29	1.335007
F4	C29	1.335598
O5	C14	1.416542
O5	C19	1.328493
O6	C20	1.361984
O6	C15	1.353963
O7	C30	1.433176
O7	C26	1.323446
O8	C19	1.194008
O9	C26	1.198811
O10	N12	1.205536
O11	N12	1.208316
N12	C16	1.452473
C13	C19	1.498636
C13	C17	1.386709
C13	C16	1.386390
C14	C26	1.523554
C14	C23	1.518888
C14	H32	1.093728
C15	C18	1.391579
C15	C17	1.387274
C16	C21	1.389023
C17	H33	1.083088
C18	C21	1.376365
C18	H34	1.081196
C20	C24	1.391595
C20	C25	1.383022
C21	H35	1.079856
C22	C29	1.499875
C22	C27	1.388367
C22	C28	1.386858
C23	H38	1.089770
C23	H36	1.088991
C23	H37	1.088236
C24	C27	1.383162
C25	C28	1.384502
C25	H39	1.081605
C27	H40	1.081329
C28	H41	1.080496
C30	C31	1.509579
C30	H43	1.092362
C30	H42	1.091686
C31	H44	1.089660
C31	H45	1.089633
C31	H46	1.089412

Total SCF energy

	Value	Units
Total Energy	-2074.24408888	Eh
Nuclear Repulsion	3348.41342966	Eh
Electronic Energy	-5422.65751854	Eh
One Electron Energy	-9510.27594494	Eh
Two Electron Energy	4087.61842640	Eh
Potential Energy	-4141.86473400	Eh
Kinetic Energy	2067.62064512	Eh
Virial Ratio	2.00320341
Dispersion correction	-0.023673162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.48628	-16.54773	-1.06145
y	-38.21990	37.86081	-0.35909
z	6.50348	-5.24804	1.25543
μ [Debye]			4.27728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24408888	Eh
Nuclear Repulsion	3348.41342966	Eh
Dispersion correction	-0.023673162	Eh

Report data

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