bicyclopyrone_CONF1419_gas

Title:	bicyclopyrone_CONF1419_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377240
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_CONF1419_gas
F	-5.246982	-2.285344	-1.142626
F	-4.522010	-2.746045	0.832523
F	-5.396169	-0.821586	0.430516
O	3.027436	1.385621	-1.899757
O	0.935466	-2.010392	0.580831
O	0.579509	1.237269	-1.996815
O	0.281939	1.194785	1.487573
O	2.031415	3.390160	0.571493
N	-2.602074	-0.721254	0.590700
C	4.310839	0.039100	-0.437630
C	3.259281	-1.578269	0.898817
C	4.323717	-1.465524	-0.189907
C	4.372878	0.614598	0.995963
C	3.616581	-0.416569	1.858327
C	2.996642	0.423812	-1.032203
C	1.894356	-1.327002	0.292072
C	1.820454	-0.200817	-0.642936
C	0.580396	0.318770	-1.163305
C	-0.762072	-0.249878	-0.835068
C	-1.383828	-0.243560	0.419176
C	-1.490895	-0.735027	-1.910313
C	-0.749346	0.273095	1.683550
C	-2.758713	-1.259409	-1.718175
C	-3.259411	-1.235025	-0.432541
C	-4.618087	-1.777571	-0.076775
C	-0.140884	2.527169	1.323365
C	1.037085	3.451529	1.555856
C	1.776309	4.195753	-0.547572
H	5.118909	0.401086	-1.073984
H	3.239025	-2.546098	1.399165
H	4.104524	-2.057862	-1.080457
H	5.300336	-1.779410	0.185361
H	5.419197	0.688689	1.296165
H	3.946142	1.614658	1.057900
H	2.730582	0.013232	2.325740
H	4.249216	-0.791562	2.663334
H	-1.061285	-0.721185	-2.903182
H	-1.549508	0.680799	2.314438
H	-0.328749	-0.580426	2.220088
H	-3.322777	-1.658937	-2.547762
H	-0.914643	2.777868	2.063361
H	-0.588035	2.690414	0.332877
H	0.653090	4.476306	1.665875
H	1.506183	3.181516	2.505684
H	0.887353	3.886389	-1.107718
H	1.649454	5.249396	-0.267380
H	2.636721	4.122058	-1.210195
H	2.063434	1.558908	-2.155328

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	1.337677
F2	C25	1.331914
F3	C25	1.332915
O4	C15	1.295637
O4	H48	1.012247
O5	C16	1.212383
O6	C18	1.240315
O7	C26	1.407477
O7	C22	1.396950
O8	C27	1.400510
O8	C28	1.402272
N9	C24	1.320256
N9	C20	1.319748
C10	H29	1.090393
C10	C12	1.524935
C10	C15	1.492861
C10	C13	1.546039
C11	C16	1.514693
C11	C14	1.548506
C11	H30	1.089702
C11	C12	1.526779
C12	H32	1.092307
C12	H31	1.091783
C13	H34	1.089064
C13	H33	1.091052
C13	C14	1.542388
C14	H36	1.090359
C14	H35	1.090045
C15	C17	1.387483
C16	C17	1.465604
C17	C18	1.441700
C18	C19	1.494430
C19	C20	1.399910
C19	C21	1.386616
C20	C22	1.506035
C21	C23	1.385372
C21	H37	1.081917
C22	H38	1.097498
C22	H39	1.092370
C23	H40	1.079817
C23	C24	1.379909
C24	C25	1.505631
C26	C27	1.515290
C26	H41	1.099612
C26	H42	1.098936
C27	H44	1.093221
C27	H43	1.099875
C28	H46	1.097617
C28	H47	1.088489
C28	H45	1.095314

Total SCF energy

	Value	Units
Total Energy	-1466.63543607	Eh
Nuclear Repulsion	2909.47709919	Eh
Electronic Energy	-4376.11253526	Eh
One Electron Energy	-7797.65258316	Eh
Two Electron Energy	3421.54004790	Eh
Potential Energy	-2927.56284964	Eh
Kinetic Energy	1460.92741357	Eh
Virial Ratio	2.00390712
Dispersion correction	-0.029862400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.69903	-45.82100	1.87803
y	25.41044	-24.35473	1.05571
z	7.13471	-7.36246	-0.22775
μ [Debye]			5.50662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63543607	Eh
Final Single Point Energy	-1466.66529847
Nuclear Repulsion	2909.47709919	Eh
Dispersion correction	-0.029862400	Eh

Report data

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