bicyclopyrone_CONF1010_water

Title:	bicyclopyrone_CONF1010_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377041
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_CONF1010_water
F	4.421191	3.212852	-0.181015
F	5.380365	1.847081	1.175992
F	5.112686	1.301273	-0.885878
O	-0.940744	2.205019	-0.305698
O	-3.008852	-1.416275	1.847003
O	-0.582342	-1.184867	2.087037
O	-0.202177	-1.479469	-1.120783
O	-1.615018	-3.820816	-1.629985
N	2.579484	0.676235	-0.484675
C	-3.204534	1.668234	-0.833427
C	-4.249461	-0.152813	0.245404
C	-4.361796	1.363197	0.113824
C	-3.357809	0.581276	-1.921496
C	-4.017282	-0.618271	-1.213493
C	-1.888510	1.453871	-0.131225
C	-3.017959	-0.482190	1.028170
C	-1.820745	0.280981	0.742161
C	-0.624107	-0.193528	1.248905
C	0.717039	0.356715	0.950112
C	1.367143	0.187085	-0.275901
C	1.383723	1.018579	1.969851
C	0.737541	-0.499401	-1.460939
C	2.647330	1.532345	1.739341
C	3.190996	1.334404	0.484280
C	4.536210	1.916892	0.141780
C	0.353023	-2.746577	-0.826781
C	-0.768405	-3.700652	-0.509466
C	-2.760616	-4.592729	-1.353784
H	-3.228436	2.676952	-1.244950
H	-5.114394	-0.628417	0.706835
H	-4.296702	1.887812	1.069089
H	-5.312007	1.631841	-0.350677
H	-4.000114	0.965159	-2.713740
H	-2.405198	0.321562	-2.385278
H	-3.405578	-1.520483	-1.269019
H	-4.979278	-0.861111	-1.663819
H	0.911913	1.154605	2.934337
H	0.217388	0.256012	-2.058424
H	1.536063	-0.904014	-2.092682
H	3.173907	2.065021	2.518538
H	1.028636	-2.704227	0.035987
H	0.939384	-3.111059	-1.679919
H	-0.329349	-4.669210	-0.235399
H	-1.330319	-3.345753	0.364768
H	-3.366468	-4.631890	-2.258393
H	-2.505356	-5.618896	-1.064768
H	-3.365412	-4.155775	-0.550701
H	-1.546082	-1.487149	2.226392

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	1.340499
F2	C25	1.336812
F3	C25	1.329433
O4	C15	1.221853
O5	C16	1.242210
O6	C18	1.298831
O6	H48	1.019602
O7	C22	1.399753
O7	C26	1.414301
O8	C28	1.408734
O8	C27	1.409523
N9	C24	1.321366
N9	C20	1.323867
C10	H29	1.089695
C10	C13	1.545595
C10	C15	1.506970
C10	C12	1.526299
C11	C16	1.495931
C11	C12	1.525850
C11	H30	1.089599
C11	C14	1.548851
C12	H32	1.091252
C12	H31	1.091783
C13	H33	1.089758
C13	H34	1.090877
C13	C14	1.541131
C14	H36	1.089588
C14	H35	1.091445
C15	C17	1.463921
C16	C17	1.448293
C17	C18	1.383434
C18	C19	1.480107
C19	C21	1.386506
C19	C20	1.398041
C20	C22	1.507308
C21	C23	1.383399
C21	H37	1.082285
C22	H38	1.094622
C22	H39	1.095650
C23	H40	1.080821
C23	C24	1.382003
C24	C25	1.505390
C26	C27	1.506170
C26	H42	1.097502
C26	H41	1.096638
C27	H43	1.098175
C27	H44	1.098174
C28	H46	1.096224
C28	H45	1.089453
C28	H47	1.096198

Solvation input


CPCM Dielectric	-0.04423501Eh
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	-1466.65501188	Eh
Nuclear Repulsion	2884.94312223	Eh
Electronic Energy	-4351.59813411	Eh
One Electron Energy	-7748.92856255	Eh
Two Electron Energy	3397.33042845	Eh
Potential Energy	-2927.50410375	Eh
Kinetic Energy	1460.84909187	Eh
Virial Ratio	2.00397435
Dispersion correction	-0.029060476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.90009	46.58992	-2.31017
y	-27.28348	26.14432	-1.13916
z	-9.24980	10.22310	0.97330
μ [Debye]			6.99890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65501188	Eh
Final Single Point Energy	-1466.68407236
CPCM Dielectric	-0.04423501	Eh
Nuclear Repulsion	2884.94312223	Eh
Dispersion correction	-0.029060476	Eh

Report data

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