bicyclopyrone_CONF1457_water

Title:	bicyclopyrone_CONF1457_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377029
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H20F3NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bicyclopyrone_CONF1457_water
F	-4.892750	-2.706399	-0.834938
F	-4.415163	-2.426270	1.245197
F	-5.310720	-0.827529	0.128543
O	3.186241	1.534595	-1.508253
O	1.054152	-2.361633	0.040707
O	0.723992	1.307365	-1.857658
O	0.441136	1.312759	1.340998
O	0.385780	4.898017	0.790177
N	-2.373429	-0.771867	0.670934
C	4.421817	-0.075471	-0.288516
C	3.351401	-1.984871	0.564123
C	4.475627	-1.595780	-0.391694
C	4.349792	0.156820	1.239796
C	3.604861	-1.074605	1.790480
C	3.141024	0.397108	-0.882492
C	2.020591	-1.618235	-0.044522
C	1.962067	-0.320408	-0.715331
C	0.730388	0.280765	-1.164491
C	-0.601873	-0.311997	-0.842423
C	-1.166162	-0.285005	0.437396
C	-1.349606	-0.835607	-1.882575
C	-0.434825	0.258130	1.638495
C	-2.603784	-1.368019	-1.625714
C	-3.058795	-1.315016	-0.323937
C	-4.422186	-1.827443	0.054514
C	-0.204251	2.552858	1.126972
C	0.888722	3.586997	0.900977
C	-0.307025	5.151580	-0.413221
H	5.261307	0.438789	-0.755277
H	3.341908	-3.042794	0.824618
H	4.335769	-1.967223	-1.408048
H	5.435434	-1.964521	-0.026453
H	5.366731	0.207716	1.628170
H	3.861620	1.097396	1.495778
H	2.679957	-0.808062	2.303885
H	4.221865	-1.611117	2.510633
H	-0.951886	-0.855579	-2.888876
H	-1.172614	0.547770	2.394958
H	0.168558	-0.543588	2.074594
H	-3.190457	-1.794642	-2.426461
H	-0.805656	2.828512	2.002876
H	-0.884372	2.497471	0.267858
H	1.565783	3.584280	1.758651
H	1.479990	3.320119	0.015078
H	-0.474532	6.226437	-0.477188
H	0.271973	4.841326	-1.290215
H	-1.281500	4.655724	-0.456443
H	2.258274	1.740648	-1.827574

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C25	1.336083
F2	C25	1.332805
F3	C25	1.339702
O4	C15	1.299037
O4	H48	1.002769
O5	C16	1.222256
O6	C18	1.238721
O7	C22	1.402874
O7	C26	1.414276
O8	C28	1.411538
O8	C27	1.408546
N9	C20	1.322523
N9	C24	1.324578
C10	C15	1.488815
C10	H29	1.089529
C10	C13	1.547541
C10	C12	1.524756
C11	C14	1.548153
C11	H30	1.089564
C11	C16	1.508617
C11	C12	1.526061
C12	H31	1.091103
C12	H32	1.091146
C13	H34	1.090194
C13	H33	1.089766
C13	C14	1.540968
C14	H36	1.089568
C14	H35	1.090907
C15	C17	1.390220
C16	C17	1.462110
C17	C18	1.442285
C18	C19	1.493323
C19	C20	1.398959
C19	C21	1.383903
C20	C22	1.507477
C21	H37	1.082230
C21	C23	1.386507
C22	H38	1.095655
C22	H39	1.094077
C23	C24	1.380025
C23	H40	1.080457
C24	C25	1.504873
C26	H41	1.097671
C26	H42	1.097137
C26	C27	1.521548
C27	H44	1.098016
C27	H43	1.092714
C28	H45	1.089710
C28	H46	1.095726
C28	H47	1.094232

Solvation input


CPCM Dielectric	-0.04356513Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1466.65465635	Eh
Nuclear Repulsion	2866.29820220	Eh
Electronic Energy	-4332.95285855	Eh
One Electron Energy	-7711.09408210	Eh
Two Electron Energy	3378.14122355	Eh
Potential Energy	-2927.47713848	Eh
Kinetic Energy	1460.82248212	Eh
Virial Ratio	2.00399239
Dispersion correction	-0.028398152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.51417	-40.49232	3.02185
y	23.82362	-23.55354	0.27008
z	4.99763	-5.92234	-0.92471
μ [Debye]			8.06179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65465635	Eh
Final Single Point Energy	-1466.68305451
CPCM Dielectric	-0.04356513	Eh
Nuclear Repulsion	2866.2982022	Eh
Dispersion correction	-0.028398152	Eh

Report data

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