bicyclopyrone_CONF687_water

Title:	bicyclopyrone_CONF687_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376974
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_CONF687_water
F	-4.641546	-2.346838	-1.135119
F	-4.997865	-2.770231	0.944834
F	-5.444875	-0.824265	0.150066
O	0.921712	-2.089440	-0.566058
O	3.092695	1.371024	1.767763
O	0.642906	1.112941	2.065306
O	-0.053886	1.708730	-0.895534
O	0.820858	4.569615	-0.731930
N	-2.602578	-0.637001	-0.524609
C	3.248497	-1.705839	-0.915167
C	4.327664	-0.009073	0.295654
C	4.343441	-1.525360	0.132003
C	3.588978	-0.612899	-1.955979
C	4.321173	0.490262	-1.168568
C	1.901681	-1.408589	-0.300835
C	3.039283	0.381901	0.929865
C	1.848163	-0.262936	0.606067
C	0.628933	0.223122	1.202790
C	-0.706918	-0.365248	0.881923
C	-1.392857	-0.146114	-0.318333
C	-1.335635	-1.094939	1.874953
C	-0.793029	0.648077	-1.440684
C	-2.598362	-1.621326	1.647363
C	-3.179293	-1.361761	0.424044
C	-4.568038	-1.835317	0.094975
C	0.753077	2.374555	-1.843070
C	1.567397	3.459002	-1.178206
C	0.260311	4.442177	0.557655
H	3.220695	-2.702624	-1.354354
H	5.159841	0.390870	0.874267
H	4.157488	-2.065134	1.061949
H	5.307868	-1.851036	-0.260728
H	4.242155	-1.041911	-2.715422
H	2.703510	-0.242878	-2.474516
H	3.854175	1.470075	-1.272961
H	5.353691	0.592300	-1.501676
H	-0.842590	-1.273073	2.821801
H	-0.151904	-0.007280	-2.047628
H	-1.592158	1.006481	-2.099300
H	-3.093124	-2.199827	2.413643
H	0.133715	2.802177	-2.642374
H	1.448650	1.669933	-2.319403
H	2.161676	3.033662	-0.359175
H	2.272686	3.831477	-1.925399
H	-0.646671	3.832541	0.574314
H	0.973822	4.016134	1.271022
H	-0.001832	5.442497	0.903107
H	2.157159	1.528659	2.103903

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	1.334237
F2	C25	1.334570
F3	C25	1.339442
O4	C15	1.222391
O5	C16	1.297417
O5	H48	1.006512
O6	C18	1.239317
O7	C26	1.411502
O7	C22	1.403034
O8	C28	1.411908
O8	C27	1.410654
N9	C24	1.325828
N9	C20	1.321720
C10	C15	1.509859
C10	C13	1.547170
C10	H29	1.089605
C10	C12	1.525792
C11	C16	1.488291
C11	C12	1.525174
C11	C14	1.547037
C11	H30	1.089617
C12	H32	1.091065
C12	H31	1.091208
C13	H33	1.089700
C13	H34	1.090802
C13	C14	1.540484
C14	H35	1.090421
C14	H36	1.089709
C15	C17	1.462141
C16	C17	1.392633
C17	C18	1.441823
C18	C19	1.494534
C19	C21	1.383417
C19	C20	1.399695
C20	C22	1.500068
C21	C23	1.386853
C21	H37	1.082287
C22	H38	1.099507
C22	H39	1.095826
C23	H40	1.080110
C23	C24	1.378900
C24	C25	1.503714
C26	H41	1.097887
C26	C27	1.510360
C26	H42	1.098730
C27	H44	1.092917
C27	H43	1.097676
C28	H47	1.090273
C28	H45	1.092955
C28	H46	1.095218

Solvation input


CPCM Dielectric	-0.04889059Eh
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	-1466.65607762	Eh
Nuclear Repulsion	2882.31963627	Eh
Electronic Energy	-4348.97571388	Eh
One Electron Energy	-7743.04260954	Eh
Two Electron Energy	3394.06689566	Eh
Potential Energy	-2927.49782243	Eh
Kinetic Energy	1460.84174481	Eh
Virial Ratio	2.00398013
Dispersion correction	-0.029575146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.22441	-45.02634	4.19807
y	22.53773	-22.78285	-0.24511
z	-8.47423	8.67145	0.19722
μ [Debye]			10.70057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65607762	Eh
Final Single Point Energy	-1466.68565276
CPCM Dielectric	-0.04889059	Eh
Nuclear Repulsion	2882.31963627	Eh
Dispersion correction	-0.029575146	Eh

Report data

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