bicyclopyrone_CONF847_water

Title:	bicyclopyrone_CONF847_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376949
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_CONF847_water
F	-4.854687	-1.942465	1.381450
F	-5.547614	-1.393134	-0.577693
F	-4.754484	-3.362586	-0.231337
O	0.776693	-1.738833	1.066980
O	2.937925	1.288693	-1.806288
O	0.586683	0.655189	-2.316725
O	-0.534802	2.063690	0.236818
O	1.815894	4.810365	0.529730
N	-2.783569	-0.559271	0.449001
C	3.026924	-1.088802	1.502530
C	4.068569	0.481265	0.109065
C	3.657907	0.297294	1.565007
C	4.050367	-1.897520	0.667196
C	4.775256	-0.858073	-0.208537
C	1.716152	-1.022072	0.753715
C	2.841449	0.569521	-0.730074
C	1.677138	-0.113842	-0.391446
C	0.516983	0.057891	-1.233869
C	-0.807923	-0.527143	-0.870921
C	-1.598000	-0.042729	0.176566
C	-1.306634	-1.550943	-1.656198
C	-1.136715	1.086860	1.049103
C	-2.542736	-2.101020	-1.355255
C	-3.228992	-1.569772	-0.281891
C	-4.598858	-2.073051	0.081718
C	0.339542	2.919219	0.940556
C	0.875956	3.936959	-0.054653
C	3.100289	4.246748	0.690460
H	2.845676	-1.538067	2.478676
H	4.703362	1.347334	-0.079085
H	2.980658	1.072462	1.927991
H	4.539962	0.291685	2.207091
H	4.749784	-2.388852	1.342817
H	3.575416	-2.683121	0.078848
H	4.752604	-1.102572	-1.270317
H	5.823150	-0.766788	0.076412
H	-0.730739	-1.938155	-2.486582
H	-1.989071	1.493103	1.603886
H	-0.427758	0.700803	1.794479
H	-2.941423	-2.909431	-1.951348
H	1.152407	2.334740	1.390583
H	-0.185023	3.433338	1.755957
H	1.306920	3.419293	-0.921190
H	0.053787	4.556060	-0.421073
H	3.124126	3.437073	1.426715
H	3.495891	3.862851	-0.256334
H	3.764662	5.036197	1.041391
H	2.064354	1.209490	-2.298080

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	1.331091
F2	C25	1.340615
F3	C25	1.336085
O4	C15	1.222483
O5	H48	1.005614
O5	C16	1.297980
O6	C18	1.238628
O7	C26	1.411260
O7	C22	1.405810
O8	C28	1.411796
O8	C27	1.409902
N9	C20	1.321594
N9	C24	1.324280
C10	C12	1.524239
C10	C13	1.548949
C10	C15	1.511059
C10	H29	1.089748
C11	C12	1.523895
C11	H30	1.090155
C11	C16	1.489217
C11	C14	1.547289
C12	H31	1.091471
C12	H32	1.091020
C13	H33	1.089521
C13	H34	1.090367
C13	C14	1.540397
C14	H35	1.089803
C14	H36	1.089776
C15	C17	1.462121
C16	C17	1.391860
C17	C18	1.443997
C18	C19	1.493108
C19	C20	1.398609
C19	C21	1.383307
C20	C22	1.500025
C21	H37	1.082186
C21	C23	1.386037
C22	H39	1.098747
C22	H38	1.095138
C23	C24	1.380320
C23	H40	1.080651
C24	C25	1.504006
C26	H42	1.097436
C26	H41	1.097675
C26	C27	1.521176
C27	H43	1.097540
C27	H44	1.092480
C28	H47	1.089850
C28	H45	1.094629
C28	H46	1.095581

Solvation input


CPCM Dielectric	-0.05029132Eh
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	-1466.65501521	Eh
Nuclear Repulsion	2862.88171723	Eh
Electronic Energy	-4329.53673244	Eh
One Electron Energy	-7703.61413008	Eh
Two Electron Energy	3374.07739764	Eh
Potential Energy	-2927.49061557	Eh
Kinetic Energy	1460.83560036	Eh
Virial Ratio	2.00398362
Dispersion correction	-0.029266753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	54.50743	-50.15552	4.35192
y	23.75896	-23.91082	-0.15186
z	6.53652	-6.42633	0.11019
μ [Debye]			11.07197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65501521	Eh
Final Single Point Energy	-1466.68428196
CPCM Dielectric	-0.05029132	Eh
Nuclear Repulsion	2862.88171723	Eh
Dispersion correction	-0.029266753	Eh

Report data

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