bicyclopyrone_CONF1531_gas

Title:	bicyclopyrone_CONF1531_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377213
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_CONF1531_gas
F	-5.386321	-1.037831	-1.537962
F	-4.895397	-2.916408	-0.606456
F	-5.151044	-1.148415	0.597824
O	3.245261	0.781801	-2.187171
O	0.808674	-1.360572	1.218493
O	0.818244	0.649400	-2.450855
O	-0.268660	2.311037	-0.232436
O	1.262676	2.708472	2.963116
N	-2.942717	0.021728	-0.666728
C	4.381295	-0.193258	-0.354930
C	3.182877	-1.280763	1.339797
C	4.251917	-1.569284	0.291879
C	4.473788	0.750349	0.868186
C	3.684284	0.031591	1.981894
C	3.118775	0.095588	-1.098531
C	1.840457	-1.030790	0.675058
C	1.886783	-0.327465	-0.614800
C	0.716442	0.008345	-1.399265
C	-0.648470	-0.466677	-1.038931
C	-1.698190	0.431716	-0.831992
C	-0.938583	-1.819656	-1.053422
C	-1.488908	1.926519	-0.790845
C	-2.246770	-2.243703	-0.894568
C	-3.211467	-1.270520	-0.713975
C	-4.673155	-1.598048	-0.561143
C	-0.192912	2.186770	1.169254
C	1.057397	2.930015	1.596391
C	2.341007	3.432932	3.477297
H	5.229212	-0.085790	-1.032006
H	3.051454	-2.074631	2.074765
H	3.978637	-2.355645	-0.414055
H	5.192966	-1.858840	0.764756
H	5.522384	0.872554	1.141713
H	4.091393	1.747750	0.648275
H	2.867078	0.629037	2.386889
H	4.338549	-0.208322	2.820874
H	-0.151643	-2.546783	-1.203742
H	-1.502806	2.315243	-1.812230
H	-2.342882	2.367206	-0.261529
H	-2.491554	-3.295111	-0.913038
H	-0.139195	1.137835	1.484826
H	-1.075623	2.626759	1.652660
H	1.912635	2.573378	1.001201
H	0.943460	4.001810	1.376511
H	2.199751	4.516642	3.375288
H	2.428943	3.196911	4.536961
H	3.289933	3.173723	2.987478
H	2.302844	0.915710	-2.547297

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	1.332901
F2	C25	1.337729
F3	C25	1.331823
O4	C15	1.293068
O4	H48	1.017729
O5	C16	1.211880
O6	C18	1.235782
O7	C26	1.409225
O7	C22	1.395951
O8	C28	1.397148
O8	C27	1.399699
N9	C20	1.320700
N9	C24	1.320744
C10	C15	1.493429
C10	C12	1.525958
C10	H29	1.090387
C10	C13	1.547566
C11	C16	1.518702
C11	C14	1.544659
C11	H30	1.089806
C11	C12	1.524540
C12	H31	1.091507
C12	H32	1.092258
C13	H33	1.090552
C13	H34	1.090594
C13	C14	1.542814
C14	H36	1.090646
C14	H35	1.090316
C15	C17	1.389523
C16	C17	1.469880
C17	C18	1.448396
C18	C19	1.489453
C19	C21	1.383809
C19	C20	1.397085
C20	C22	1.509943
C21	C23	1.384342
C21	H37	1.081935
C22	H38	1.092944
C22	H39	1.097111
C23	C24	1.382150
C23	H40	1.079685
C24	C25	1.505710
C26	H41	1.096693
C26	H42	1.098385
C26	C27	1.515959
C27	H44	1.100033
C27	H43	1.101305
C28	H46	1.089186
C28	H45	1.097628
C28	H47	1.098896

Total SCF energy

	Value	Units
Total Energy	-1466.63485010	Eh
Nuclear Repulsion	2864.39864830	Eh
Electronic Energy	-4331.03349840	Eh
One Electron Energy	-7706.86839134	Eh
Two Electron Energy	3375.83489294	Eh
Potential Energy	-2927.55586822	Eh
Kinetic Energy	1460.92101812	Eh
Virial Ratio	2.00391112
Dispersion correction	-0.028502788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.98159	-49.12238	2.85922
y	21.26027	-21.26065	-0.00038
z	18.64944	-18.32543	0.32401
μ [Debye]			7.31407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.6348501	Eh
Final Single Point Energy	-1466.66335289
Nuclear Repulsion	2864.3986483	Eh
Dispersion correction	-0.028502788	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License