lactofen_CONF359_water

Title:	lactofen_CONF359_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363070
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_CONF359_water
Cl	-2.625010	1.463940	2.796032
F	-4.258476	5.941876	-0.754720
F	-5.586540	4.496184	-1.629451
F	-5.712907	4.939256	0.471509
O	3.022629	-2.572128	0.575800
O	-1.151238	0.656652	0.451308
O	2.616482	-6.017107	-0.121941
O	2.629987	-2.590593	-1.632258
O	1.096689	-4.439768	0.339990
O	4.748283	-0.656782	-0.845305
O	4.827676	1.461399	-1.094272
N	4.231850	0.440688	-0.846549
C	2.093740	-0.654187	-0.360492
C	3.445253	-3.935228	0.543272
C	0.153429	0.680478	0.095628
C	2.825157	0.516983	-0.536509
C	0.753854	-0.566391	-0.044047
C	0.885954	1.848776	-0.079901
C	2.642833	-2.030898	-0.568471
C	-1.984566	1.702096	0.192307
C	2.226250	1.759886	-0.397726
C	-3.858450	3.684700	-0.265351
C	4.010091	-4.264096	1.912145
C	-2.790241	2.154830	1.228125
C	-2.107002	2.255242	-1.074182
C	2.240286	-4.807697	0.231730
C	-3.735620	3.141063	1.002874
C	-3.038321	3.249701	-1.301095
C	-4.857748	4.762965	-0.537806
C	1.590022	-7.003000	-0.368336
C	2.271257	-8.289953	-0.752704
H	4.213386	-4.074563	-0.221253
H	0.162341	-1.462755	0.094372
H	0.435860	2.824279	0.043733
H	2.799013	2.667610	-0.519872
H	3.259024	-4.149465	2.693388
H	4.852739	-3.611201	2.134775
H	4.371273	-5.290435	1.928569
H	-1.485586	1.900390	-1.886213
H	-4.359869	3.469130	1.822225
H	-3.123837	3.669735	-2.294469
H	0.937220	-6.649963	-1.167926
H	0.990742	-7.129652	0.534589
H	1.511117	-9.049418	-0.933233
H	2.923150	-8.654216	0.041236
H	2.856296	-8.180423	-1.665538

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	1.721326
F2	C29	1.340153
F3	C29	1.339402
F4	C29	1.334576
O5	C19	1.321564
O5	C14	1.427484
O6	C15	1.352491
O6	C20	1.361789
O7	C30	1.444408
O7	C26	1.315021
O8	C19	1.202109
O9	C26	1.206195
O10	N12	1.212908
O11	N12	1.207570
N12	C16	1.442474
C13	C16	1.391974
C13	C19	1.496694
C13	C17	1.379543
C14	C23	1.516908
C14	C26	1.519936
C14	H32	1.092676
C15	C17	1.390936
C15	C18	1.390080
C16	C21	1.386636
C17	H33	1.082828
C18	H34	1.081423
C18	C21	1.380329
C20	C24	1.388164
C20	C25	1.387428
C21	H35	1.080250
C22	C29	1.495153
C22	C27	1.385288
C22	C28	1.390899
C23	H37	1.088987
C23	H38	1.088161
C23	H36	1.089763
C24	C27	1.384606
C25	C28	1.381229
C25	H39	1.082346
C27	H40	1.081042
C28	H41	1.081912
C30	C31	1.506011
C30	H42	1.090931
C30	H43	1.091078
C31	H44	1.089583
C31	H45	1.089951
C31	H46	1.089740

Solvation input


CPCM Dielectric	-0.04553422Eh
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	-2074.25669477	Eh
Nuclear Repulsion	3171.21493505	Eh
Electronic Energy	-5245.47162981	Eh
One Electron Energy	-9155.80855496	Eh
Two Electron Energy	3910.33692514	Eh
Potential Energy	-4141.79877175	Eh
Kinetic Energy	2067.54207698	Eh
Virial Ratio	2.00324763
Dispersion correction	-0.022271246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.11375	-37.74804	-0.63429
y	-57.65577	56.96058	-0.69518
z	-1.48195	2.19474	0.71279
μ [Debye]			3.00068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25669477	Eh
Final Single Point Energy	-2074.27896601
CPCM Dielectric	-0.04553422	Eh
Nuclear Repulsion	3171.21493505	Eh
Dispersion correction	-0.022271246	Eh

Report data

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