bicyclopyrone_CONF1641_water

Title:	bicyclopyrone_CONF1641_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377005
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_CONF1641_water
F	-4.778859	-3.031670	-0.452559
F	-5.231759	-1.098114	0.371005
F	-5.294051	-1.400112	-1.754827
O	3.219704	1.029383	-2.083435
O	0.916622	-1.594857	1.077772
O	0.763609	0.900712	-2.275787
O	-0.282654	2.175809	0.237506
O	0.891413	3.783105	2.270283
N	-2.926773	-0.051874	-0.522778
C	4.418045	-0.160134	-0.431791
C	3.290776	-1.511082	1.112701
C	4.331496	-1.617976	0.005900
C	4.517954	0.601370	0.913526
C	3.796143	-0.301205	1.931273
C	3.133585	0.201756	-1.090459
C	1.931413	-1.179330	0.538183
C	1.915064	-0.304294	-0.634689
C	0.715926	0.105734	-1.325098
C	-0.634172	-0.444662	-1.008765
C	-1.689362	0.399707	-0.652765
C	-0.905873	-1.784676	-1.229675
C	-1.493224	1.874016	-0.403159
C	-2.205209	-2.248624	-1.105089
C	-3.175182	-1.330693	-0.751216
C	-4.624229	-1.719613	-0.639465
C	-0.258447	1.807642	1.604052
C	0.977241	2.377488	2.244298
C	2.002410	4.370836	2.904707
H	5.247016	0.063304	-1.102541
H	3.196980	-2.409569	1.722188
H	4.051890	-2.297292	-0.800709
H	5.289393	-1.948172	0.410500
H	5.570849	0.719875	1.167022
H	4.089857	1.602766	0.856700
H	2.991141	0.211143	2.457827
H	4.492286	-0.659048	2.689317
H	-0.116270	-2.466301	-1.517494
H	-1.492106	2.404559	-1.358590
H	-2.352273	2.243018	0.168390
H	-2.432093	-3.289636	-1.284102
H	-0.244077	0.719611	1.726060
H	-1.155400	2.177347	2.117136
H	1.057669	1.967029	3.259427
H	1.872345	2.052016	1.695697
H	2.942341	4.127237	2.396864
H	1.870477	5.451544	2.883264
H	2.092851	4.055032	3.950329
H	2.281850	1.204121	-2.408748

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	1.334293
F2	C25	1.332818
F3	C25	1.339692
O4	C15	1.295525
O4	H48	1.007935
O5	C16	1.222137
O6	C18	1.240191
O7	C26	1.415479
O7	C22	1.402501
O8	C27	1.408475
O8	C28	1.407919
N9	C24	1.322599
N9	C20	1.323634
C10	C15	1.488168
C10	C12	1.524588
C10	H29	1.089506
C10	C13	1.549112
C11	C14	1.545723
C11	C16	1.512613
C11	H30	1.089748
C11	C12	1.523001
C12	H32	1.091007
C12	H31	1.090994
C13	H34	1.090546
C13	H33	1.089446
C13	C14	1.539955
C14	H36	1.089632
C14	H35	1.089857
C15	C17	1.395925
C16	C17	1.463415
C17	C18	1.443163
C18	C19	1.491900
C19	C21	1.385013
C19	C20	1.397541
C20	C22	1.508098
C21	H37	1.082093
C21	C23	1.385295
C22	H38	1.092852
C22	H39	1.095808
C23	C24	1.381547
C23	H40	1.080383
C24	C25	1.504488
C26	H41	1.094945
C26	H42	1.097480
C26	C27	1.503850
C27	H43	1.097922
C27	H44	1.099139
C28	H47	1.096010
C28	H46	1.088943
C28	H45	1.095772

Solvation input


CPCM Dielectric	-0.04890842Eh
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	-1466.65841839	Eh
Nuclear Repulsion	2850.57237034	Eh
Electronic Energy	-4317.23078874	Eh
One Electron Energy	-7679.95734320	Eh
Two Electron Energy	3362.72655447	Eh
Potential Energy	-2927.51259230	Eh
Kinetic Energy	1460.85417391	Eh
Virial Ratio	2.00397319
Dispersion correction	-0.027583402	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.52972	-47.17477	4.35495
y	20.13620	-21.17127	-1.03507
z	20.00568	-19.38614	0.61954
μ [Debye]			11.48623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65841839	Eh
Final Single Point Energy	-1466.6860018
CPCM Dielectric	-0.04890842	Eh
Nuclear Repulsion	2850.57237034	Eh
Dispersion correction	-0.027583402	Eh

Report data

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