bicyclopyrone_CONF1496_gas

Title:	bicyclopyrone_CONF1496_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377217
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_CONF1496_gas
F	-5.369583	-0.885094	0.038364
F	-5.001647	-2.740560	-0.992104
F	-4.524267	-2.551479	1.100456
O	3.113883	1.352448	-1.765785
O	1.038928	-2.204006	0.502886
O	0.684704	1.068838	-2.030651
O	0.300897	1.271632	1.272266
O	0.288836	4.751306	0.471973
N	-2.495983	-0.820149	0.567339
C	4.389472	-0.026751	-0.325760
C	3.347471	-1.743670	0.890475
C	4.447289	-1.540693	-0.148952
C	4.376132	0.478074	1.134939
C	3.630916	-0.621562	1.918595
C	3.086560	0.335808	-0.959430
C	1.994350	-1.501931	0.252471
C	1.923246	-0.349088	-0.650953
C	0.683783	0.146715	-1.205172
C	-0.649728	-0.440868	-0.878500
C	-1.280864	-0.346846	0.366837
C	-1.355190	-1.021895	-1.918867
C	-0.636484	0.280081	1.576879
C	-2.618527	-1.544991	-1.693837
C	-3.136866	-1.420293	-0.419711
C	-4.517334	-1.908542	-0.062566
C	-0.270938	2.517210	0.941340
C	0.859929	3.509864	0.764375
C	1.233482	5.764893	0.297202
H	5.208681	0.393322	-0.910189
H	3.342405	-2.735055	1.342522
H	4.282521	-2.094043	-1.075283
H	5.419837	-1.839743	0.248254
H	5.405777	0.581123	1.480187
H	3.909547	1.458378	1.233320
H	2.716570	-0.248070	2.380332
H	4.252104	-1.013235	2.724297
H	-0.914567	-1.082637	-2.905307
H	-1.436054	0.655590	2.227267
H	-0.114402	-0.502260	2.133316
H	-3.169216	-2.018429	-2.493130
H	-0.941520	2.859106	1.740850
H	-0.862905	2.460479	0.018878
H	1.462124	3.550547	1.685202
H	1.529508	3.175357	-0.042456
H	1.921294	5.554980	-0.532136
H	0.698069	6.686306	0.072340
H	1.837661	5.930291	1.199061
H	2.163102	1.481388	-2.087112

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	1.335650
F2	C25	1.338228
F3	C25	1.328923
O4	C15	1.297887
O4	H48	1.011860
O5	C16	1.211795
O6	C18	1.237630
O7	C22	1.398086
O7	C26	1.409955
O8	C27	1.397435
O8	C28	1.396517
N9	C20	1.319368
N9	C24	1.321049
C10	C15	1.493508
C10	C12	1.525328
C10	H29	1.090469
C10	C13	1.545532
C11	C16	1.515395
C11	C14	1.548063
C11	H30	1.089595
C11	C12	1.526829
C12	H32	1.092270
C12	H31	1.091528
C13	H34	1.090127
C13	H33	1.090864
C13	C14	1.542291
C14	H36	1.090155
C14	H35	1.090287
C15	C17	1.384753
C16	C17	1.466383
C17	C18	1.445423
C18	C19	1.493392
C19	C20	1.399299
C19	C21	1.384786
C20	C22	1.507470
C21	H37	1.082082
C21	C23	1.385745
C22	H38	1.096961
C22	H39	1.092817
C23	C24	1.381167
C23	H40	1.079940
C24	C25	1.507193
C26	C27	1.515104
C26	H41	1.098084
C26	H42	1.097533
C27	H43	1.101007
C27	H44	1.100549
C28	H47	1.098061
C28	H45	1.097702
C28	H46	1.089143

Total SCF energy

	Value	Units
Total Energy	-1466.63559548	Eh
Nuclear Repulsion	2854.37434403	Eh
Electronic Energy	-4321.00993952	Eh
One Electron Energy	-7686.88121572	Eh
Two Electron Energy	3365.87127620	Eh
Potential Energy	-2927.55045564	Eh
Kinetic Energy	1460.91486016	Eh
Virial Ratio	2.00391586
Dispersion correction	-0.027676506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.62481	-45.95826	2.66656
y	27.57749	-27.05743	0.52006
z	8.04402	-8.22025	-0.17622
μ [Debye]			6.92006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63559548	Eh
Final Single Point Energy	-1466.66327199
Nuclear Repulsion	2854.37434403	Eh
Dispersion correction	-0.027676506	Eh

Report data

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