bicyclopyrone_CONF688_water

Title:	bicyclopyrone_CONF688_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376973
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_CONF688_water
F	-4.626760	-2.380787	-1.114976
F	-5.015396	-2.745940	0.969868
F	-5.447266	-0.823349	0.112563
O	0.921637	-2.076972	-0.598238
O	3.099816	1.348361	1.779142
O	0.650305	1.098665	2.068068
O	-0.058621	1.715747	-0.879510
O	0.850755	4.579967	-0.729507
N	-2.614787	-0.621461	-0.509042
C	3.250011	-1.695483	-0.941277
C	4.334007	-0.023297	0.298415
C	4.340596	-1.537142	0.114171
C	3.604548	-0.591590	-1.965282
C	4.340428	0.495387	-1.158871
C	1.902090	-1.399621	-0.326955
C	3.044326	0.368679	0.930128
C	1.851154	-0.266716	0.595529
C	0.633058	0.213833	1.200528
C	-0.705279	-0.372885	0.883581
C	-1.401282	-0.138392	-0.308378
C	-1.328723	-1.110352	1.874144
C	-0.806640	0.663023	-1.428153
C	-2.595233	-1.630610	1.651251
C	-3.185347	-1.356423	0.435721
C	-4.571322	-1.835111	0.101413
C	0.756117	2.375694	-1.824259
C	1.580977	3.451601	-1.157099
C	0.240413	4.458136	0.538023
H	3.217761	-2.686160	-1.393680
H	5.164963	0.363007	0.887814
H	4.146527	-2.088804	1.035399
H	5.304841	-1.863743	-0.278562
H	4.258743	-1.015430	-2.726711
H	2.725135	-0.208159	-2.484014
H	3.881676	1.480172	-1.253253
H	5.375912	0.593458	-1.484085
H	-0.828897	-1.299016	2.815307
H	-0.172948	0.008668	-2.043877
H	-1.608490	1.030098	-2.078660
H	-3.086589	-2.214861	2.415552
H	0.142867	2.811538	-2.624230
H	1.445468	1.664571	-2.300757
H	2.157033	3.022272	-0.326987
H	2.301832	3.805710	-1.898069
H	-0.021514	5.461682	0.874787
H	-0.674570	3.860678	0.518426
H	0.921086	4.021139	1.277012
H	2.162777	1.507434	2.112145

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	1.334330
F2	C25	1.334551
F3	C25	1.338307
O4	C15	1.222165
O5	C16	1.297567
O5	H48	1.007093
O6	C18	1.239294
O7	C26	1.411339
O7	C22	1.403128
O8	C28	1.412088
O8	C27	1.410414
N9	C24	1.326003
N9	C20	1.321445
C10	C13	1.546888
C10	H29	1.089564
C10	C15	1.510568
C10	C12	1.525915
C11	C16	1.488618
C11	H30	1.089546
C11	C14	1.546854
C11	C12	1.525030
C12	H31	1.091171
C12	H32	1.091181
C13	H33	1.089672
C13	H34	1.090628
C13	C14	1.540564
C14	H35	1.090487
C14	H36	1.089775
C15	C17	1.461864
C16	C17	1.392603
C17	C18	1.442466
C18	C19	1.495272
C19	C21	1.383385
C19	C20	1.400062
C20	C22	1.499920
C21	C23	1.387226
C21	H37	1.082224
C22	H38	1.099483
C22	H39	1.095841
C23	H40	1.080248
C23	C24	1.378741
C24	C25	1.503938
C26	H41	1.098175
C26	C27	1.510984
C26	H42	1.099068
C27	H43	1.097839
C27	H44	1.092731
C28	H47	1.095622
C28	H45	1.090468
C28	H46	1.092947

Solvation input


CPCM Dielectric	-0.04869887Eh
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	-1466.65611745	Eh
Nuclear Repulsion	2881.13729356	Eh
Electronic Energy	-4347.79341100	Eh
One Electron Energy	-7740.65514998	Eh
Two Electron Energy	3392.86173898	Eh
Potential Energy	-2927.49501980	Eh
Kinetic Energy	1460.83890235	Eh
Virial Ratio	2.00398211
Dispersion correction	-0.029528399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.19608	-45.03328	4.16280
y	22.56782	-22.83299	-0.26517
z	-8.49621	8.70132	0.20511
μ [Debye]			10.61526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65611745	Eh
Final Single Point Energy	-1466.68564585
CPCM Dielectric	-0.04869887	Eh
Nuclear Repulsion	2881.13729356	Eh
Dispersion correction	-0.029528399	Eh

Report data

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