bicyclopyrone_CONF651_octanol

Title:	bicyclopyrone_CONF651_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377079
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_CONF651_octanol
F	-4.939138	-2.720074	-1.029029
F	-4.574440	-2.364807	1.064038
F	-5.348867	-0.788312	-0.173872
O	0.986183	-1.939134	0.875261
O	3.222841	1.350876	-1.628196
O	0.814506	0.976294	-2.068741
O	0.060270	1.802761	0.917357
O	1.226569	4.388767	1.103833
N	-2.580583	-0.535789	0.443613
C	3.307582	-1.538975	1.253523
C	4.397898	0.139854	0.030609
C	4.045925	-0.221299	1.469701
C	4.226150	-2.288836	0.257724
C	4.971081	-1.187234	-0.521466
C	1.969925	-1.273313	0.598842
C	3.137123	0.449980	-0.700042
C	1.951331	-0.215402	-0.409629
C	0.761911	0.173744	-1.126417
C	-0.584406	-0.408456	-0.837647
C	-1.356413	-0.067172	0.279911
C	-1.142454	-1.241897	-1.790490
C	-0.835086	0.828668	1.374366
C	-2.420943	-1.747875	-1.601503
C	-3.090307	-1.360985	-0.459133
C	-4.492228	-1.816716	-0.152682
C	-0.559282	2.909565	0.295577
C	0.497523	3.947226	-0.014715
C	0.479407	5.153276	2.018028
H	3.138786	-2.108131	2.167963
H	5.094236	0.972772	-0.070703
H	3.447584	0.540090	1.973557
H	4.954776	-0.377793	2.053829
H	4.928056	-2.906845	0.817989
H	3.667648	-2.961228	-0.394721
H	4.854942	-1.274745	-1.602175
H	6.041363	-1.213622	-0.314539
H	-0.582338	-1.516255	-2.675617
H	-1.688988	1.271855	1.900506
H	-0.297882	0.215569	2.103956
H	-2.859887	-2.407286	-2.336034
H	-1.343557	3.319710	0.945560
H	-1.049372	2.630033	-0.646610
H	1.229410	3.531395	-0.711770
H	0.003401	4.784638	-0.527430
H	-0.054276	5.977812	1.528685
H	-0.253833	4.561270	2.577455
H	1.178055	5.581822	2.737583
H	2.315003	1.418955	-2.061101

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	1.335578
F2	C25	1.337000
F3	C25	1.338617
O4	C15	1.219620
O5	H48	1.008073
O5	C16	1.296314
O6	C18	1.238881
O7	C26	1.412611
O7	C22	1.399777
O8	C28	1.406584
O8	C27	1.406277
N9	C24	1.325035
N9	C20	1.320982
C10	C12	1.525829
C10	C15	1.512782
C10	H29	1.090244
C10	C13	1.548443
C11	C12	1.524894
C11	H30	1.090368
C11	C16	1.489826
C11	C14	1.547413
C12	H31	1.091603
C12	H32	1.091653
C13	H34	1.090743
C13	C14	1.541294
C13	H33	1.090185
C14	H35	1.090449
C14	H36	1.090421
C15	C17	1.461689
C16	C17	1.390387
C17	C18	1.442200
C18	C19	1.494963
C19	C21	1.383456
C19	C20	1.400502
C20	C22	1.507363
C21	H37	1.082798
C21	C23	1.387899
C22	H39	1.093974
C22	H38	1.096534
C23	C24	1.379399
C23	H40	1.080292
C24	C25	1.505651
C26	H41	1.098082
C26	H42	1.098200
C26	C27	1.513228
C27	H44	1.099223
C27	H43	1.092913
C28	H46	1.095934
C28	H45	1.097330
C28	H47	1.090651

Solvation input


CPCM Dielectric	-0.03725213Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1466.66275563	Eh
Nuclear Repulsion	2844.73483172	Eh
Electronic Energy	-4311.39758734	Eh
One Electron Energy	-7668.70415010	Eh
Two Electron Energy	3357.30656275	Eh
Potential Energy	-2927.48215421	Eh
Kinetic Energy	1460.81939859	Eh
Virial Ratio	2.00400005
Dispersion correction	-0.026891626	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.59856	-42.07051	2.52805
y	23.96727	-23.38108	0.58620
z	7.20976	-7.85755	-0.64779
μ [Debye]			6.79868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66275563	Eh
Final Single Point Energy	-1466.68964725
CPCM Dielectric	-0.03725213	Eh
Nuclear Repulsion	2844.73483172	Eh
Dispersion correction	-0.026891626	Eh

Report data

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