lactofen_CONF258_water

Title:	lactofen_CONF258_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363085
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_CONF258_water
Cl	-1.917562	1.106167	2.208406
F	-5.386338	4.950947	1.527980
F	-4.067457	6.114097	0.293891
F	-5.763891	5.130497	-0.582679
O	2.471546	-2.705769	0.599738
O	-1.564046	0.482853	-0.647851
O	2.876778	-5.954618	-0.714768
O	2.896105	-2.466079	-1.586902
O	1.022276	-4.710086	-0.544961
O	4.488440	-0.604909	0.090872
O	4.541226	1.525972	-0.015510
N	3.948395	0.473785	-0.035711
C	1.824542	-0.703675	-0.402110
C	3.032430	-4.019858	0.587369
C	-0.220259	0.547788	-0.490408
C	2.516882	0.490259	-0.213070
C	0.451763	-0.670856	-0.538462
C	0.474514	1.737338	-0.309107
C	2.490595	-2.036828	-0.539711
C	-2.327394	1.593863	-0.407434
C	1.847350	1.702520	-0.172199
C	-3.953900	3.778289	0.072469
C	3.016922	-4.531142	2.014975
C	-2.593863	1.991603	0.897467
C	-2.874446	2.289064	-1.470164
C	2.186184	-4.914697	-0.301724
C	-3.403359	3.086361	1.142526
C	-3.692158	3.380670	-1.232425
C	-4.797061	4.990213	0.329362
C	2.204787	-6.949187	-1.516409
C	3.221387	-7.992586	-1.899775
H	4.058369	-3.981340	0.213715
H	-0.106971	-1.586922	-0.686209
H	-0.031512	2.692459	-0.277414
H	2.384060	2.627701	-0.020992
H	2.002754	-4.587072	2.409554
H	3.609895	-3.878617	2.654288
H	3.457327	-5.525846	2.055027
H	-2.664247	1.970296	-2.482312
H	-3.594712	3.380843	2.165333
H	-4.113012	3.910565	-2.075703
H	1.781295	-6.471580	-2.401235
H	1.389179	-7.385542	-0.937613
H	4.037178	-7.565279	-2.482762
H	2.735064	-8.748924	-2.515077
H	3.638836	-8.492520	-1.025917

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	1.720448
F2	C29	1.336216
F3	C29	1.340409
F4	C29	1.336510
O5	C19	1.321434
O5	C14	1.428837
O6	C15	1.354536
O6	C20	1.369249
O7	C26	1.314900
O7	C30	1.443388
O8	C19	1.202208
O9	C26	1.206529
O10	N12	1.212952
O11	N12	1.207872
N12	C16	1.442552
C13	C16	1.393036
C13	C19	1.496615
C13	C17	1.379924
C14	H32	1.092544
C14	C23	1.516480
C14	C26	1.518998
C15	C18	1.389463
C15	C17	1.392486
C16	C21	1.385468
C17	H33	1.083139
C18	H34	1.081352
C18	C21	1.380085
C20	C24	1.389953
C20	C25	1.382738
C21	H35	1.080223
C22	C27	1.388122
C22	C29	1.498557
C22	C28	1.389013
C23	H38	1.088576
C23	H36	1.089659
C23	H37	1.089095
C24	C27	1.383413
C25	C28	1.384477
C25	H39	1.081776
C27	H40	1.081420
C28	H41	1.081214
C30	C31	1.506362
C30	H42	1.091041
C30	H43	1.091159
C31	H44	1.089945
C31	H46	1.089874
C31	H45	1.089566

Solvation input


CPCM Dielectric	-0.04514777Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2074.25702569	Eh
Nuclear Repulsion	3202.18732808	Eh
Electronic Energy	-5276.44435377	Eh
One Electron Energy	-9217.94283943	Eh
Two Electron Energy	3941.49848566	Eh
Potential Energy	-4141.78413052	Eh
Kinetic Energy	2067.52710482	Eh
Virial Ratio	2.00325506
Dispersion correction	-0.022841790	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.86741	-36.20584	-1.33843
y	-57.72770	57.14058	-0.58712
z	-9.16934	9.23321	0.06387
μ [Debye]			3.71848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25702569	Eh
Final Single Point Energy	-2074.27986748
CPCM Dielectric	-0.04514777	Eh
Nuclear Repulsion	3202.18732808	Eh
Dispersion correction	-0.022841790	Eh

Report data

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