bicyclopyrone_CONF633_water

Title:	bicyclopyrone_CONF633_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376985
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_CONF633_water
F	-5.104546	-0.455066	0.252889
F	-5.082035	-2.147910	-1.072101
F	-4.629188	-2.405471	1.015560
O	0.624246	-0.127642	1.630974
O	3.666613	-0.256236	-1.961453
O	1.252201	-0.515251	-2.473301
O	-0.131086	2.072278	-1.468781
O	0.612949	4.156671	1.409186
N	-2.730894	-0.220820	-0.956518
C	2.965754	-0.058505	2.053783
C	4.468549	-0.040207	0.252965
C	4.010810	0.844397	1.406239
C	3.667391	-1.438009	2.090772
C	4.701410	-1.400588	0.949938
C	1.751864	-0.148890	1.161348
C	3.340136	-0.189081	-0.708217
C	2.019116	-0.284594	-0.272128
C	0.989878	-0.491785	-1.262393
C	-0.422664	-0.778049	-0.876604
C	-1.471294	0.065899	-1.249479
C	-0.722908	-1.964274	-0.229564
C	-1.218961	1.352799	-1.993628
C	-2.042716	-2.267959	0.057141
C	-3.002661	-1.347289	-0.317298
C	-4.460107	-1.586908	-0.026290
C	-0.431858	2.711422	-0.242134
C	0.815179	3.461357	0.199757
C	0.692211	3.342188	2.560109
H	2.648197	0.275526	3.041230
H	5.352819	0.321788	-0.270625
H	3.617636	1.810473	1.084755
H	4.839241	1.027321	2.092170
H	4.158716	-1.563090	3.055226
H	2.959933	-2.261702	1.988827
H	4.614145	-2.243356	0.264503
H	5.717909	-1.410909	1.342942
H	0.064117	-2.650577	0.055390
H	-0.984420	1.132365	-3.037796
H	-2.137350	1.949719	-1.987070
H	-2.293077	-3.188214	0.564868
H	-0.740828	1.981094	0.514097
H	-1.263731	3.415112	-0.372409
H	1.662895	2.767853	0.281202
H	1.075552	4.207133	-0.555141
H	-0.103143	2.592817	2.611770
H	1.656362	2.824100	2.625143
H	0.595699	3.992389	3.429265
H	2.817010	-0.369677	-2.488517

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	1.332032
F2	C25	1.339865
F3	C25	1.335697
O4	C15	1.221688
O5	C16	1.296803
O5	H48	1.006226
O6	C18	1.239218
O7	C26	1.415497
O7	C22	1.405911
O8	C27	1.409637
O8	C28	1.412193
N9	C20	1.324623
N9	C24	1.323402
C10	C15	1.509350
C10	C12	1.525348
C10	H29	1.089711
C10	C13	1.548126
C11	C16	1.489748
C11	H30	1.089551
C11	C12	1.523841
C11	C14	1.546167
C12	H32	1.090991
C12	H31	1.091440
C13	H33	1.089595
C13	H34	1.090578
C13	C14	1.540162
C14	H35	1.089814
C14	H36	1.089876
C15	C17	1.464477
C16	C17	1.394414
C17	C18	1.443220
C18	C19	1.491997
C19	C20	1.396749
C19	C21	1.384174
C20	C22	1.507827
C21	H37	1.082413
C21	C23	1.384311
C22	H38	1.092652
C22	H39	1.095351
C23	H40	1.080434
C23	C24	1.381786
C24	C25	1.505408
C26	C27	1.520780
C26	H41	1.095777
C26	H42	1.097344
C27	H44	1.092633
C27	H43	1.098273
C28	H47	1.089728
C28	H45	1.093990
C28	H46	1.096463

Solvation input


CPCM Dielectric	-0.04514526Eh
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	-1466.65546662	Eh
Nuclear Repulsion	2876.46594146	Eh
Electronic Energy	-4343.12140808	Eh
One Electron Energy	-7731.26827485	Eh
Two Electron Energy	3388.14686677	Eh
Potential Energy	-2927.48617272	Eh
Kinetic Energy	1460.83070609	Eh
Virial Ratio	2.00398729
Dispersion correction	-0.028969331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.97473	-42.16297	3.81176
y	18.45977	-19.74886	-1.28910
z	13.06696	-11.93491	1.13205
μ [Debye]			10.62484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65546662	Eh
Final Single Point Energy	-1466.68443595
CPCM Dielectric	-0.04514526	Eh
Nuclear Repulsion	2876.46594146	Eh
Dispersion correction	-0.028969331	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License