bicyclopyrone_CONF1076_gas

Title:	bicyclopyrone_CONF1076_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377249
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_CONF1076_gas
F	5.386186	1.021921	-0.202598
F	4.843755	2.912855	-1.074529
F	4.535622	2.566432	1.028692
O	-0.976720	1.889557	0.904835
O	-3.057604	-1.473247	-1.631401
O	-0.676464	-1.132910	-1.953535
O	0.028693	-1.699777	1.111882
O	-0.920118	-4.367107	1.516392
N	2.606188	0.676467	0.490104
C	-3.313033	1.487723	1.166239
C	-4.352928	-0.229127	-0.066678
C	-4.036019	0.158289	1.375565
C	-4.201134	2.208420	0.126575
C	-4.907763	1.084639	-0.659624
C	-1.940203	1.230623	0.577708
C	-3.072714	-0.581181	-0.769960
C	-1.882284	0.160395	-0.424177
C	-0.696778	-0.222381	-1.031821
C	0.633038	0.386954	-0.796167
C	1.405408	0.150774	0.347225
C	1.175402	1.168078	-1.801147
C	0.911038	-0.688226	1.498280
C	2.428852	1.735357	-1.632862
C	3.096814	1.457947	-0.456821
C	4.475970	1.997423	-0.171047
C	0.658658	-2.847092	0.594535
C	-0.379742	-3.903909	0.314125
C	-1.927607	-5.315476	1.325999
H	-3.185703	2.073029	2.076689
H	-5.049023	-1.061566	-0.171495
H	-3.435092	-0.585890	1.902463
H	-4.957728	0.303482	1.943464
H	-4.927911	2.835232	0.644178
H	-3.623556	2.873326	-0.516487
H	-4.752350	1.153681	-1.736672
H	-5.986238	1.115322	-0.500084
H	0.616096	1.354576	-2.708645
H	1.783763	-1.078655	2.035903
H	0.374265	-0.034396	2.190814
H	2.856813	2.362432	-2.400669
H	1.400233	-3.235470	1.305872
H	1.191197	-2.627881	-0.341061
H	-1.160293	-3.493800	-0.343907
H	0.106522	-4.718043	-0.245781
H	-2.773162	-4.915329	0.751063
H	-1.566100	-6.211672	0.803696
H	-2.293237	-5.617842	2.306596
H	-1.646072	-1.463146	-2.046158

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	1.334576
F2	C25	1.337745
F3	C25	1.329174
O4	C15	1.212232
O5	C16	1.240198
O6	C18	1.295775
O6	H48	1.028482
O7	C26	1.407422
O7	C22	1.396808
O8	C27	1.397142
O8	C28	1.396670
N9	C20	1.318575
N9	C24	1.322154
C10	C15	1.515629
C10	H29	1.089823
C10	C13	1.545648
C10	C12	1.527718
C11	C16	1.502496
C11	H30	1.090179
C11	C12	1.526626
C11	C14	1.544477
C12	H31	1.092033
C12	H32	1.092308
C13	H34	1.090516
C13	C14	1.542828
C13	H33	1.090418
C14	H35	1.090391
C14	H36	1.090643
C15	C17	1.467146
C16	C17	1.444515
C17	C18	1.386064
C18	C19	1.481632
C19	C20	1.399886
C19	C21	1.383582
C20	C22	1.507730
C21	C23	1.386096
C21	H37	1.082200
C22	H38	1.096869
C22	H39	1.093262
C23	H40	1.079769
C23	C24	1.380653
C24	C25	1.508235
C26	H41	1.098531
C26	C27	1.507901
C26	H42	1.098631
C27	H44	1.101255
C27	H43	1.100207
C28	H45	1.098013
C28	H47	1.089349
C28	H46	1.098478

Total SCF energy

	Value	Units
Total Energy	-1466.63460684	Eh
Nuclear Repulsion	2845.47168035	Eh
Electronic Energy	-4312.10628719	Eh
One Electron Energy	-7669.14017815	Eh
Two Electron Energy	3357.03389097	Eh
Potential Energy	-2927.55571068	Eh
Kinetic Energy	1460.92110385	Eh
Virial Ratio	2.00391089
Dispersion correction	-0.026623951	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.43910	46.42126	-2.01784
y	-25.65865	25.23483	-0.42383
z	4.85612	-5.55084	-0.69472
μ [Debye]			5.53036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63460684	Eh
Final Single Point Energy	-1466.66123079
Nuclear Repulsion	2845.47168035	Eh
Dispersion correction	-0.026623951	Eh

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