bicyclopyrone_CONF1528_gas

Title:	bicyclopyrone_CONF1528_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377216
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_CONF1528_gas
F	-4.798632	-2.984507	-0.911501
F	-4.789911	-1.784536	0.876857
F	-5.503600	-0.951971	-0.972153
O	3.298930	0.849910	-2.195637
O	0.643365	-1.511298	0.887764
O	0.862504	0.753993	-2.593139
O	0.199918	1.706879	0.374001
O	1.773881	3.057830	2.407306
N	-2.691897	-0.351366	0.020680
C	4.306046	-0.194640	-0.323735
C	2.991907	-1.353138	1.234818
C	4.147015	-1.591806	0.268240
C	4.293170	0.707312	0.934073
C	3.399702	-0.040745	1.943309
C	3.096896	0.114118	-1.144241
C	1.707449	-1.109264	0.468201
C	1.842420	-0.325090	-0.763081
C	0.707434	0.096333	-1.559442
C	-0.680769	-0.362140	-1.247232
C	-1.472266	0.104782	-0.195940
C	-1.237445	-1.295707	-2.105500
C	-1.023737	1.161166	0.774790
C	-2.510596	-1.784785	-1.866947
C	-3.187085	-1.283901	-0.770763
C	-4.578837	-1.753928	-0.432877
C	0.341604	3.093956	0.505084
C	0.561129	3.560992	1.928474
C	2.030804	3.416322	3.734383
H	5.201570	-0.058706	-0.931068
H	2.821208	-2.170186	1.935515
H	3.942783	-2.359910	-0.480014
H	5.051945	-1.883361	0.806412
H	5.314539	0.807206	1.304250
H	3.930260	1.713871	0.727063
H	2.536897	0.554326	2.239898
H	3.954162	-0.278086	2.852230
H	-0.668767	-1.661846	-2.950283
H	-1.814629	1.921114	0.827496
H	-0.947780	0.708447	1.770036
H	-2.945511	-2.530670	-2.515687
H	-0.533320	3.621289	0.100342
H	1.201281	3.375990	-0.106766
H	0.558742	4.662611	1.929115
H	-0.279708	3.249971	2.569007
H	2.987463	2.980278	4.018903
H	2.094942	4.504238	3.865966
H	1.262839	3.040572	4.422486
H	2.392103	0.996022	-2.614575

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	1.338550
F2	C25	1.326986
F3	C25	1.337587
O4	C15	1.299092
O4	H48	1.009551
O5	C16	1.212410
O6	C18	1.234947
O7	C22	1.398487
O7	C26	1.400443
O8	C28	1.398449
O8	C27	1.397576
N9	C24	1.319551
N9	C20	1.320036
C10	C15	1.493521
C10	C12	1.525712
C10	H29	1.090548
C10	C13	1.547826
C11	C16	1.515589
C11	C14	1.546167
C11	H30	1.089808
C11	C12	1.524962
C12	H31	1.091594
C12	H32	1.092489
C13	H34	1.089825
C13	H33	1.090965
C13	C14	1.541568
C14	H36	1.090823
C14	H35	1.089269
C15	C17	1.382714
C16	C17	1.466015
C17	C18	1.449131
C18	C19	1.494918
C19	C21	1.384940
C19	C20	1.396316
C20	C22	1.503144
C21	H37	1.082179
C21	C23	1.384564
C22	H38	1.098093
C22	H39	1.096010
C23	H40	1.079981
C23	C24	1.382079
C24	C25	1.507337
C26	H42	1.092222
C26	H41	1.098812
C26	C27	1.514052
C27	H44	1.101827
C27	H43	1.101622
C28	H46	1.097720
C28	H45	1.089166
C28	H47	1.097472

Total SCF energy

	Value	Units
Total Energy	-1466.63315621	Eh
Nuclear Repulsion	2869.79217281	Eh
Electronic Energy	-4336.42532902	Eh
One Electron Energy	-7718.50116262	Eh
Two Electron Energy	3382.07583360	Eh
Potential Energy	-2927.56965456	Eh
Kinetic Energy	1460.93649835	Eh
Virial Ratio	2.00389932
Dispersion correction	-0.027616658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.00681	-45.87619	2.13062
y	25.27783	-24.27216	1.00566
z	19.47363	-18.90493	0.56870
μ [Debye]			6.16056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63315621	Eh
Final Single Point Energy	-1466.66077287
Nuclear Repulsion	2869.79217281	Eh
Dispersion correction	-0.027616658	Eh

Report data

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