bicyclopyrone_CONF1541_gas

Title:	bicyclopyrone_CONF1541_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377210
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_CONF1541_gas
F	-5.037019	-2.886343	-1.261875
F	-4.700806	-2.527754	0.835903
F	-5.567537	-0.991021	-0.392642
O	3.029859	1.222338	-1.980409
O	0.715839	-1.640827	0.946736
O	0.606962	1.000127	-2.280976
O	-0.291238	1.830997	0.587175
O	2.500400	3.916464	1.506058
N	-2.819586	-0.571173	0.220104
C	4.220860	-0.021005	-0.354214
C	3.087116	-1.488569	1.079084
C	4.147935	-1.508323	-0.015971
C	4.310882	0.639858	1.041658
C	3.564043	-0.328953	1.981799
C	2.937041	0.362264	-1.015277
C	1.726714	-1.145226	0.496442
C	1.725316	-0.168579	-0.596547
C	0.529890	0.235280	-1.314216
C	-0.812566	-0.362806	-1.036822
C	-1.620151	-0.048828	0.061520
C	-1.325913	-1.227592	-1.986615
C	-1.175436	0.895045	1.137990
C	-2.580157	-1.791386	-1.806538
C	-3.280327	-1.430281	-0.673227
C	-4.656433	-1.964627	-0.369684
C	0.568752	2.433934	1.512978
C	1.409284	3.455665	0.758063
C	2.173061	4.823113	2.522462
H	5.053074	0.255012	-1.002271
H	2.991698	-2.426736	1.625464
H	3.889478	-2.137059	-0.869886
H	5.105561	-1.858048	0.376559
H	5.362105	0.721806	1.320478
H	3.906424	1.651728	1.061261
H	2.739491	0.146598	2.513447
H	4.235875	-0.721221	2.746090
H	-0.746396	-1.475722	-2.866274
H	-2.056992	1.376688	1.576614
H	-0.695003	0.308068	1.932609
H	-2.983943	-2.478315	-2.535259
H	1.230340	1.689868	1.980918
H	-0.001292	2.911025	2.323109
H	1.821198	2.985341	-0.136562
H	0.773259	4.286511	0.421119
H	1.633122	4.361534	3.357572
H	3.104325	5.232001	2.912591
H	1.564501	5.656188	2.148687
H	2.085470	1.352449	-2.330781

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	1.338062
F2	C25	1.331361
F3	C25	1.333621
O4	C15	1.296080
O4	H48	1.015657
O5	C16	1.212540
O6	C18	1.235134
O7	C22	1.400432
O7	C26	1.400081
O8	C28	1.400800
O8	C27	1.400845
N9	C20	1.317815
N9	C24	1.322267
C10	H29	1.090295
C10	C12	1.527037
C10	C15	1.494018
C10	C13	1.547030
C11	C16	1.519227
C11	C14	1.545012
C11	H30	1.089859
C11	C12	1.524753
C12	H32	1.092444
C12	H31	1.091458
C13	H34	1.089886
C13	H33	1.090654
C13	C14	1.542799
C14	H36	1.090584
C14	H35	1.090268
C15	C17	1.387590
C16	C17	1.465765
C17	C18	1.451618
C18	C19	1.495608
C19	C20	1.398975
C19	C21	1.383288
C20	C22	1.499152
C21	H37	1.082224
C21	C23	1.386874
C22	H38	1.096135
C22	H39	1.098534
C23	C24	1.380228
C23	H40	1.079791
C24	C25	1.507094
C26	H42	1.099490
C26	H41	1.100137
C26	C27	1.523261
C27	H44	1.099256
C27	H43	1.091436
C28	H47	1.097300
C28	H45	1.096357
C28	H46	1.089331

Total SCF energy

	Value	Units
Total Energy	-1466.63279693	Eh
Nuclear Repulsion	2862.10523836	Eh
Electronic Energy	-4328.73803528	Eh
One Electron Energy	-7702.33830674	Eh
Two Electron Energy	3373.60027146	Eh
Potential Energy	-2927.54534955	Eh
Kinetic Energy	1460.91255262	Eh
Virial Ratio	2.00391553
Dispersion correction	-0.028612574	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.12008	-48.72153	2.39855
y	26.11406	-25.65254	0.46152
z	16.20248	-15.84544	0.35704
μ [Debye]			6.27445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63279693	Eh
Final Single Point Energy	-1466.6614095
Nuclear Repulsion	2862.10523836	Eh
Dispersion correction	-0.028612574	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License