bicyclopyrone_CONF622_gas

Title:	bicyclopyrone_CONF622_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377188
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_CONF622_gas
F	-5.211451	-2.421649	1.251311
F	-5.290254	-1.254146	-0.556498
F	-4.354384	-3.188491	-0.570165
O	0.991670	-2.148044	-0.423028
O	2.999760	1.470535	1.811360
O	0.558675	1.216753	1.982842
O	0.251652	1.128354	-1.366642
O	0.452403	4.654421	-0.838890
N	-2.561279	-0.915340	-0.523835
C	3.312571	-1.700867	-0.741814
C	4.322352	0.028944	0.480737
C	4.372895	-1.488071	0.335879
C	3.639789	-0.597410	-1.778101
C	4.381458	0.500852	-0.989352
C	1.938955	-1.441012	-0.157196
C	2.995679	0.421884	1.045242
C	1.840025	-0.265513	0.714776
C	0.582313	0.250819	1.208915
C	-0.739856	-0.375388	0.903521
C	-1.363746	-0.388720	-0.349014
C	-1.445517	-0.890070	1.978954
C	-0.737305	0.168581	-1.601218
C	-2.693724	-1.459709	1.785203
C	-3.198570	-1.454588	0.499707
C	-4.526505	-2.080790	0.153202
C	-0.245550	2.427947	-1.138693
C	0.944076	3.358488	-1.014305
C	1.461396	5.607393	-0.682291
H	3.317441	-2.699675	-1.177207
H	5.118888	0.453358	1.092792
H	4.168117	-2.022969	1.265051
H	5.357590	-1.802591	-0.017482
H	4.274252	-1.008649	-2.563413
H	2.742299	-0.216081	-2.265685
H	3.948584	1.491556	-1.129758
H	5.427236	0.567207	-1.293064
H	-1.015279	-0.862745	2.971518
H	-0.270945	-0.657150	-2.144016
H	-1.542493	0.554640	-2.238411
H	-3.241654	-1.879478	2.615592
H	-0.853259	2.477702	-0.226141
H	-0.880946	2.750546	-1.974240
H	1.573759	3.050651	-0.165741
H	1.566674	3.282546	-1.919408
H	2.091483	5.405641	0.193737
H	2.118277	5.666451	-1.560156
H	0.986741	6.578087	-0.545428
H	2.037266	1.624992	2.080699

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	1.338349
F2	C25	1.330536
F3	C25	1.334124
O4	C15	1.211573
O5	C16	1.298700
O5	H48	1.011333
O6	C18	1.237962
O7	C22	1.397936
O7	C26	1.410004
O8	C27	1.397124
O8	C28	1.396691
N9	C24	1.320820
N9	C20	1.319839
C10	C15	1.515297
C10	H29	1.089591
C10	C13	1.548735
C10	C12	1.526758
C11	C16	1.494366
C11	C12	1.524753
C11	H30	1.090508
C11	C14	1.545106
C12	H32	1.092434
C12	H31	1.091518
C13	H33	1.090126
C13	H34	1.090247
C13	C14	1.542199
C14	H35	1.090224
C14	H36	1.091007
C15	C17	1.466942
C16	C17	1.384651
C17	C18	1.446586
C18	C19	1.494500
C19	C21	1.385428
C19	C20	1.399379
C20	C22	1.506993
C21	C23	1.385658
C21	H37	1.082144
C22	H39	1.096989
C22	H38	1.092682
C23	C24	1.381085
C23	H40	1.079805
C24	C25	1.508511
C26	C27	1.515450
C26	H42	1.098152
C26	H41	1.097514
C27	H44	1.101184
C27	H43	1.100602
C28	H45	1.097788
C28	H46	1.098011
C28	H47	1.089163

Total SCF energy

	Value	Units
Total Energy	-1466.63551290	Eh
Nuclear Repulsion	2857.91431124	Eh
Electronic Energy	-4324.54982414	Eh
One Electron Energy	-7693.95656762	Eh
Two Electron Energy	3369.40674348	Eh
Potential Energy	-2927.53602114	Eh
Kinetic Energy	1460.90050824	Eh
Virial Ratio	2.00392566
Dispersion correction	-0.027882921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.21681	-46.58318	2.63364
y	28.26501	-27.64876	0.61625
z	-9.04677	9.26895	0.22218
μ [Debye]			6.89815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.6355129	Eh
Final Single Point Energy	-1466.66339582
Nuclear Repulsion	2857.91431124	Eh
Dispersion correction	-0.027882921	Eh

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