bicyclopyrone_CONF364_gas

Title:	bicyclopyrone_CONF364_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377206
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_CONF364_gas
F	5.164094	1.179402	-0.588661
F	4.719383	3.115112	0.242668
F	5.297959	1.492216	1.534570
O	-0.959558	1.328681	-1.280702
O	-3.134209	-0.971541	2.189408
O	-0.713315	-0.769030	2.341536
O	0.353894	-2.219468	-0.039327
O	-0.990142	-3.817683	-2.028860
N	2.935150	0.095530	0.550166
C	-3.335321	1.337154	-1.177130
C	-4.423622	0.098268	0.499149
C	-4.320443	1.527490	-0.028202
C	-3.911436	0.103422	-1.901436
C	-4.568551	-0.742947	-0.792002
C	-1.947273	1.011112	-0.652214
C	-3.131416	-0.253855	1.182516
C	-1.902881	0.260011	0.609640
C	-0.718114	-0.043236	1.272154
C	0.622600	0.485959	0.936793
C	1.709634	-0.367807	0.715855
C	0.858132	1.849831	0.968175
C	1.535901	-1.864688	0.612476
C	2.146144	2.327889	0.797617
C	3.150428	1.397559	0.600446
C	4.596214	1.798591	0.441052
C	0.383869	-1.967856	-1.426033
C	-0.913190	-2.423893	-2.039660
C	-2.205255	-4.294138	-2.520796
H	-3.248803	2.197885	-1.840653
H	-5.242023	-0.069980	1.199095
H	-3.988694	2.245473	0.724786
H	-5.287679	1.869968	-0.403080
H	-4.656925	0.433440	-2.626173
H	-3.153457	-0.441178	-2.464556
H	-4.116979	-1.731253	-0.690557
H	-5.626432	-0.908487	-0.997058
H	0.043283	2.540785	1.137482
H	2.425578	-2.270210	0.114836
H	1.494241	-2.302154	1.612759
H	2.345369	3.388895	0.818645
H	1.225536	-2.492698	-1.898296
H	0.504788	-0.898102	-1.637551
H	-1.750280	-1.973942	-1.483321
H	-0.966094	-2.027940	-3.066222
H	-2.383214	-3.993648	-3.562627
H	-2.182523	-5.382237	-2.478836
H	-3.060730	-3.946716	-1.924609
H	-1.681482	-1.055055	2.506969

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	1.328981
F2	C25	1.337069
F3	C25	1.334951
O4	C15	1.213024
O5	C16	1.236492
O6	C18	1.292431
O6	H48	1.022998
O7	C26	1.409667
O7	C22	1.395656
O8	C28	1.394815
O8	C27	1.395954
N9	C24	1.320664
N9	C20	1.320615
C10	H29	1.090232
C10	C15	1.519381
C10	C13	1.542278
C10	C12	1.525362
C11	C16	1.503588
C11	C12	1.526899
C11	H30	1.089960
C11	C14	1.547811
C12	H32	1.092415
C12	H31	1.092038
C13	H33	1.090830
C13	H34	1.090058
C13	C14	1.542396
C14	H35	1.091310
C14	H36	1.090213
C15	C17	1.469149
C16	C17	1.449670
C17	C18	1.390883
C18	C19	1.479874
C19	C21	1.384416
C19	C20	1.399776
C20	C22	1.510471
C21	C23	1.384415
C21	H37	1.081694
C22	H38	1.097096
C22	H39	1.092556
C23	H40	1.079753
C23	C24	1.383104
C24	C25	1.508818
C26	H42	1.097149
C26	H41	1.098588
C26	C27	1.505613
C27	H44	1.101548
C27	H43	1.101221
C28	H46	1.089145
C28	H47	1.099081
C28	H45	1.098806

Total SCF energy

	Value	Units
Total Energy	-1466.63372116	Eh
Nuclear Repulsion	2863.49823119	Eh
Electronic Energy	-4330.13195235	Eh
One Electron Energy	-7704.75700645	Eh
Two Electron Energy	3374.62505410	Eh
Potential Energy	-2927.55107321	Eh
Kinetic Energy	1460.91735205	Eh
Virial Ratio	2.00391286
Dispersion correction	-0.028141507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.25410	48.87669	-2.37740
y	-20.99312	21.61883	0.62571
z	-17.36386	16.89679	-0.46707
μ [Debye]			6.36045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63372116	Eh
Final Single Point Energy	-1466.66186266
Nuclear Repulsion	2863.49823119	Eh
Dispersion correction	-0.028141507	Eh

Report data

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