bicyclopyrone_CONF1449_gas

Title:	bicyclopyrone_CONF1449_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377231
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_CONF1449_gas
F	-4.467172	-2.354032	0.484863
F	-5.118746	-0.428034	-0.214393
F	-4.988935	-2.084018	-1.583830
O	3.610128	0.941355	-1.857695
O	0.996736	-2.167167	0.513513
O	1.194697	0.875148	-2.318905
O	0.518425	1.541197	0.742112
O	-1.177679	3.599092	2.037478
N	-2.361953	-0.457340	0.129215
C	4.619977	-0.435747	-0.218718
C	3.306599	-1.911998	1.047735
C	4.493757	-1.924330	0.088250
C	4.564461	0.196968	1.189743
C	3.634714	-0.732353	1.995832
C	3.413122	0.005659	-0.981321
C	2.038019	-1.593315	0.281204
C	2.161544	-0.527808	-0.719777
C	1.030258	0.036419	-1.423181
C	-0.375448	-0.402506	-1.173069
C	-1.100874	-0.097968	-0.015211
C	-1.032385	-1.064852	-2.194427
C	-0.501123	0.659859	1.140926
C	-2.353683	-1.452644	-2.030750
C	-2.966543	-1.127762	-0.836864
C	-4.396448	-1.500011	-0.535625
C	0.083899	2.762432	0.187530
C	-0.075973	3.859886	1.216319
C	-1.352312	4.552626	3.044273
H	5.519893	-0.160975	-0.769816
H	3.158158	-2.849887	1.582133
H	4.333630	-2.540500	-0.798310
H	5.395651	-2.286832	0.586574
H	5.571867	0.207469	1.608411
H	4.217914	1.230005	1.170350
H	2.734539	-0.218169	2.334317
H	4.135862	-1.107034	2.888498
H	-0.514315	-1.292806	-3.116767
H	-1.306272	1.159936	1.683035
H	-0.046756	-0.057997	1.829063
H	-2.873692	-1.978931	-2.817158
H	-0.846245	2.642564	-0.381741
H	0.850231	3.078374	-0.524659
H	0.849768	3.944421	1.805579
H	-0.199286	4.815333	0.681146
H	-0.493881	4.598518	3.726907
H	-1.510736	5.560063	2.638009
H	-2.233851	4.274884	3.619738
H	2.703481	1.139626	-2.262995

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	1.332573
F2	C25	1.331931
F3	C25	1.338222
O4	H48	1.012713
O4	C15	1.297062
O5	C16	1.211422
O6	C18	1.238074
O7	C26	1.409890
O7	C22	1.405449
O8	C28	1.397627
O8	C27	1.398596
N9	C24	1.322234
N9	C20	1.319215
C10	C12	1.525136
C10	H29	1.090439
C10	C13	1.545048
C10	C15	1.494290
C11	C14	1.548583
C11	H30	1.089611
C11	C16	1.516055
C11	C12	1.526469
C12	H31	1.091465
C12	H32	1.092313
C13	H34	1.089787
C13	H33	1.090990
C13	C14	1.542027
C14	H35	1.090538
C14	H36	1.090132
C15	C17	1.385438
C16	C17	1.467149
C17	C18	1.446699
C18	C19	1.493727
C19	C21	1.383272
C19	C20	1.399865
C20	C22	1.506870
C21	H37	1.082160
C21	C23	1.386723
C22	H39	1.093297
C22	H38	1.091890
C23	C24	1.380764
C23	H40	1.079734
C24	C25	1.507960
C26	C27	1.512736
C26	H41	1.097090
C26	H42	1.092839
C27	H44	1.102041
C27	H43	1.100623
C28	H45	1.097724
C28	H46	1.097760
C28	H47	1.088766

Total SCF energy

	Value	Units
Total Energy	-1466.63556214	Eh
Nuclear Repulsion	2845.92966354	Eh
Electronic Energy	-4312.56522569	Eh
One Electron Energy	-7670.61523273	Eh
Two Electron Energy	3358.05000704	Eh
Potential Energy	-2927.54750701	Eh
Kinetic Energy	1460.91194486	Eh
Virial Ratio	2.00391784
Dispersion correction	-0.026672882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.81842	-39.36349	2.45492
y	23.90223	-23.07856	0.82367
z	16.57091	-16.44325	0.12767
μ [Debye]			6.58977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63556214	Eh
Final Single Point Energy	-1466.66223503
Nuclear Repulsion	2845.92966354	Eh
Dispersion correction	-0.026672882	Eh

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