lactofen_CONF77_water

Title:	lactofen_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363041
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_CONF77_water
Cl	-0.433012	1.624805	2.290010
F	-5.373503	0.548399	1.116435
F	-5.829677	1.558933	-0.724433
F	-4.982528	-0.414419	-0.766316
O	2.414162	-1.977853	0.407625
O	0.225307	3.011606	-0.249144
O	-0.140702	-2.394841	0.346101
O	2.016010	-1.790081	-1.788807
O	0.078236	-4.481416	-0.447473
O	4.889849	-1.071266	-0.697882
O	5.948028	0.637106	0.023061
N	4.932122	0.079752	-0.318271
C	2.492274	0.158931	-0.513345
C	2.015769	-3.351018	0.381989
C	1.343618	2.248182	-0.275892
C	3.693687	0.817546	-0.283907
C	1.313938	0.881681	-0.522052
C	2.548212	2.905438	-0.052131
C	2.329733	-1.310761	-0.731082
C	-1.008025	2.416905	-0.224437
C	3.724172	2.187978	-0.060038
C	-3.559974	1.351989	-0.153206
C	2.271257	-3.922593	1.762589
C	-1.457599	1.757463	0.913883
C	-1.831739	2.528777	-1.330763
C	0.543257	-3.472513	0.021576
C	-2.732102	1.220370	0.951650
C	-3.111026	2.002882	-1.295774
C	-4.936771	0.763655	-0.127133
C	-1.544441	-2.328565	0.023879
C	-1.761207	-1.885735	-1.402979
H	2.594784	-3.900433	-0.363178
H	0.379066	0.369442	-0.710868
H	2.561337	3.971851	0.126950
H	4.659678	2.702693	0.104212
H	3.331027	-3.858038	2.005023
H	1.988843	-4.973782	1.780636
H	1.700552	-3.398262	2.528454
H	-1.471953	3.040450	-2.213381
H	-3.063192	0.715007	1.848229
H	-3.742426	2.105538	-2.167867
H	-1.949007	-1.598338	0.722292
H	-2.020574	-3.288083	0.226069
H	-2.831809	-1.823544	-1.593762
H	-1.339871	-2.589354	-2.120669
H	-1.332724	-0.900303	-1.588288

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	1.720785
F2	C29	1.335489
F3	C29	1.336606
F4	C29	1.341084
O5	C14	1.430020
O5	C19	1.322420
O6	C15	1.354308
O6	C20	1.369448
O7	C30	1.441771
O7	C26	1.317002
O8	C19	1.202893
O9	C26	1.205876
O10	N12	1.212738
O11	N12	1.207980
N12	C16	1.441958
C13	C16	1.389176
C13	C17	1.382360
C13	C19	1.494598
C14	C23	1.515925
C14	C26	1.520839
C14	H32	1.091966
C15	C17	1.388813
C15	C18	1.390360
C16	C21	1.388931
C17	H33	1.082601
C18	C21	1.377568
C18	H34	1.081425
C20	C24	1.390235
C20	C25	1.383827
C21	H35	1.080315
C22	C27	1.386868
C22	C29	1.497460
C22	C28	1.389488
C23	H36	1.089061
C23	H38	1.089576
C23	H37	1.088615
C24	C27	1.383565
C25	C28	1.383606
C25	H39	1.081790
C27	H40	1.081141
C28	H41	1.081550
C30	H42	1.088433
C30	H43	1.090073
C30	C31	1.509639
C31	H46	1.090419
C31	H45	1.089809
C31	H44	1.089245

Solvation input


CPCM Dielectric	-0.04674829Eh
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	-2074.25481700	Eh
Nuclear Repulsion	3490.24979730	Eh
Electronic Energy	-5564.50461430	Eh
One Electron Energy	-9792.22649974	Eh
Two Electron Energy	4227.72188544	Eh
Potential Energy	-4141.80163269	Eh
Kinetic Energy	2067.54681569	Eh
Virial Ratio	2.00324443
Dispersion correction	-0.029315436	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.40467	-17.19031	-1.78563
y	-16.63752	19.23612	2.59860
z	-3.97627	4.84491	0.86864
μ [Debye]			8.31280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.254817	Eh
Final Single Point Energy	-2074.28413244
CPCM Dielectric	-0.04674829	Eh
Nuclear Repulsion	3490.2497973	Eh
Dispersion correction	-0.029315436	Eh

Report data

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