lactofen_CONF28_water

Title:	lactofen_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363075
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_CONF28_water
Cl	-0.339781	2.456615	-2.333519
F	-4.883332	-0.073340	1.193134
F	-5.447279	1.176399	-0.461480
F	-4.342618	-0.632148	-0.811088
O	1.901838	-1.790275	0.956747
O	0.429912	3.174605	0.420754
O	-0.768706	-3.909049	-0.022064
O	2.517101	-1.709323	-1.201255
O	-0.520121	-1.688003	-0.111399
O	4.987851	-1.049299	0.224533
O	6.080189	0.697128	-0.341466
N	5.057981	0.134577	-0.027279
C	2.617732	0.260391	0.126989
C	1.249631	-3.050550	0.803294
C	1.540720	2.398414	0.320395
C	3.844266	0.909196	0.063876
C	1.468215	1.011705	0.279550
C	2.770228	3.043769	0.259351
C	2.387725	-1.197159	-0.121824
C	-0.786162	2.545638	0.323551
C	3.922311	2.293737	0.138361
C	-3.177038	1.169435	0.145504
C	1.117901	-3.663269	2.184549
C	-1.262827	2.133450	-0.918164
C	-1.522607	2.299400	1.465981
C	-0.109317	-2.787764	0.167884
C	-2.454546	1.440498	-1.011036
C	-2.725849	1.616535	1.378964
C	-4.462150	0.408862	0.022303
C	-2.122257	-3.836696	-0.520822
C	-3.105596	-3.517972	0.580172
H	1.830067	-3.714011	0.156472
H	0.516859	0.502352	0.336218
H	2.826242	4.122658	0.308953
H	4.878630	2.796170	0.111707
H	0.668223	-4.651401	2.114959
H	0.505499	-3.047699	2.843388
H	2.104602	-3.781141	2.630301
H	-1.145795	2.626272	2.426227
H	-2.800016	1.109842	-1.982451
H	-3.282739	1.424905	2.285408
H	-2.309736	-4.825754	-0.932971
H	-2.180786	-3.115171	-1.336217
H	-4.115365	-3.556593	0.170840
H	-2.953665	-2.524991	1.001639
H	-3.046479	-4.250148	1.385275

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	1.720372
F2	C29	1.334451
F3	C29	1.339268
F4	C29	1.338854
O5	C14	1.427310
O5	C19	1.323325
O6	C15	1.358837
O6	C20	1.372546
O7	C26	1.314593
O7	C30	1.444332
O8	C19	1.201758
O9	C26	1.206745
O10	N12	1.212390
O11	N12	1.208340
N12	C16	1.442722
C13	C17	1.381715
C13	C16	1.388998
C13	C19	1.496417
C14	C26	1.523004
C14	C23	1.516787
C14	H32	1.093373
C15	C17	1.389204
C15	C18	1.389928
C16	C21	1.388738
C17	H33	1.080616
C18	C21	1.380030
C18	H34	1.081480
C20	C25	1.381351
C20	C24	1.392467
C21	H35	1.080600
C22	C29	1.498387
C22	C28	1.387405
C22	C27	1.390343
C23	H38	1.089113
C23	H37	1.089969
C23	H36	1.087869
C24	C27	1.381666
C25	H39	1.082084
C25	C28	1.386242
C27	H40	1.082742
C28	H41	1.080967
C30	H43	1.090364
C30	H42	1.087773
C30	C31	1.510208
C31	H45	1.089371
C31	H46	1.089847
C31	H44	1.090265

Solvation input


CPCM Dielectric	-0.04223532Eh
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	-2074.25330817	Eh
Nuclear Repulsion	3476.01755491	Eh
Electronic Energy	-5550.27086309	Eh
One Electron Energy	-9766.14007515	Eh
Two Electron Energy	4215.86921207	Eh
Potential Energy	-4141.77422489	Eh
Kinetic Energy	2067.52091671	Eh
Virial Ratio	2.00325626
Dispersion correction	-0.027073332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.40882	-8.87349	-2.46467
y	-23.81705	24.06965	0.25261
z	14.13978	-12.03980	2.09998
μ [Debye]			8.25531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25330817	Eh
Final Single Point Energy	-2074.28038151
CPCM Dielectric	-0.04223532	Eh
Nuclear Repulsion	3476.01755491	Eh
Dispersion correction	-0.027073332	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License