bicyclopyrone_CONF546_gas

Title:	bicyclopyrone_CONF546_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377195
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_CONF546_gas
F	-4.847984	-1.855014	0.803057
F	-4.960633	0.250018	0.378914
F	-5.033629	-1.172343	-1.232082
O	1.076778	-0.256064	1.911342
O	3.713702	-0.570363	-1.978385
O	1.311285	-0.744070	-2.253981
O	0.417099	1.997500	-1.587227
O	-1.564056	2.664835	0.578058
N	-2.526408	0.143307	-0.946806
C	3.447546	-0.173560	2.069050
C	4.746795	-0.265298	0.122481
C	4.431560	0.680874	1.275669
C	4.136709	-1.558253	2.102317
C	5.037578	-1.595743	0.851019
C	2.133245	-0.278335	1.315266
C	3.516505	-0.427485	-0.710586
C	2.247235	-0.443226	-0.137967
C	1.122562	-0.584215	-1.041392
C	-0.300566	-0.613355	-0.602448
C	-1.229531	0.278509	-1.151076
C	-0.770516	-1.639012	0.198299
C	-0.798676	1.437030	-2.015061
C	-2.131392	-1.766972	0.420296
C	-2.962878	-0.847755	-0.191571
C	-4.462113	-0.906507	-0.057716
C	0.332272	3.143229	-0.775814
C	-0.188253	2.907620	0.626084
C	-2.077748	2.110230	1.756821
H	3.231958	0.206047	3.067470
H	5.571463	0.053653	-0.515462
H	4.018680	1.637685	0.950808
H	5.331867	0.886868	1.858739
H	4.731425	-1.649382	3.011414
H	3.414268	-2.374611	2.123473
H	4.858790	-2.465299	0.218544
H	6.092583	-1.621016	1.126580
H	-0.086594	-2.352086	0.637800
H	-0.647826	1.075888	-3.036579
H	-1.613733	2.165167	-2.040912
H	-2.515301	-2.562295	1.041495
H	-0.273736	3.920858	-1.260455
H	1.352262	3.528440	-0.703572
H	0.349757	2.068604	1.085034
H	0.036094	3.800151	1.232655
H	-1.580552	1.167241	2.014528
H	-1.977649	2.790596	2.612697
H	-3.135669	1.913998	1.595633
H	2.784697	-0.675509	-2.394310

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	1.337719
F2	C25	1.332936
F3	C25	1.332830
O4	C15	1.213229
O5	C16	1.290974
O5	H48	1.023279
O6	C18	1.237555
O7	C22	1.405446
O7	C26	1.406514
O8	C27	1.397886
O8	C28	1.400339
N9	C20	1.319809
N9	C24	1.320261
C10	C12	1.525711
C10	H29	1.089689
C10	C15	1.518735
C10	C13	1.547070
C11	C16	1.494630
C11	C12	1.524617
C11	H30	1.090311
C11	C14	1.544476
C12	H32	1.092226
C12	H31	1.091555
C13	H33	1.090160
C13	H34	1.090325
C13	C14	1.542309
C14	H35	1.090008
C14	H36	1.090692
C15	C17	1.466993
C16	C17	1.392547
C17	C18	1.449463
C18	C19	1.489568
C19	C21	1.383481
C19	C20	1.399782
C20	C22	1.508071
C21	C23	1.384789
C21	H37	1.081381
C22	H38	1.093928
C22	H39	1.093238
C23	H40	1.079728
C23	C24	1.382284
C24	C25	1.506345
C26	C27	1.513861
C26	H41	1.098558
C26	H42	1.092697
C27	H43	1.097287
C27	H44	1.102212
C28	H46	1.097926
C28	H47	1.087973
C28	H45	1.096743

Total SCF energy

	Value	Units
Total Energy	-1466.63281232	Eh
Nuclear Repulsion	2915.87971115	Eh
Electronic Energy	-4382.51252347	Eh
One Electron Energy	-7810.43154145	Eh
Two Electron Energy	3427.91901798	Eh
Potential Energy	-2927.56896597	Eh
Kinetic Energy	1460.93615365	Eh
Virial Ratio	2.00389932
Dispersion correction	-0.029602642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.42425	-39.69078	2.73346
y	13.26990	-13.41466	-0.14476
z	12.08148	-11.02453	1.05695
μ [Debye]			7.45831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63281232	Eh
Final Single Point Energy	-1466.66241496
Nuclear Repulsion	2915.87971115	Eh
Dispersion correction	-0.029602642	Eh

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