bicyclopyrone_CONF744_gas

Title:	bicyclopyrone_CONF744_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377174
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_CONF744_gas
F	-5.083658	-2.723420	-1.017465
F	-4.861019	-2.298636	1.082878
F	-5.577492	-0.772630	-0.254418
O	0.949128	-1.814547	0.888934
O	2.850407	1.520193	-1.824716
O	0.406994	1.247679	-1.876926
O	-0.149118	1.408837	1.392614
O	2.073380	3.216771	0.696549
N	-2.968557	-0.219247	0.264602
C	3.265151	-1.295957	1.111907
C	4.211026	0.327375	-0.292388
C	3.984939	0.047427	1.191948
C	4.129639	-2.086298	0.103592
C	4.755873	-1.019517	-0.819055
C	1.870779	-1.114863	0.535562
C	2.877833	0.610523	-0.902072
C	1.748306	-0.083561	-0.501052
C	0.483795	0.330144	-1.049847
C	-0.804080	-0.342498	-0.708082
C	-1.754137	0.272751	0.107868
C	-1.151251	-1.521065	-1.340586
C	-1.438794	1.534008	0.857825
C	-2.427969	-2.032954	-1.180318
C	-3.301930	-1.325881	-0.375862
C	-4.717622	-1.781973	-0.139892
C	0.294838	2.518623	2.124505
C	0.871787	3.634674	1.280171
C	2.679960	4.226493	-0.059930
H	3.171921	-1.810291	2.068288
H	4.883602	1.160859	-0.497602
H	3.407939	0.831865	1.683663
H	4.940001	-0.051079	1.713316
H	4.905157	-2.633292	0.641061
H	3.548274	-2.829569	-0.442449
H	4.523673	-1.177216	-1.872495
H	5.843468	-1.018401	-0.736339
H	-0.434987	-2.036514	-1.966733
H	-1.518160	2.392391	0.174484
H	-2.194200	1.669974	1.641295
H	-2.720625	-2.948257	-1.673111
H	1.064260	2.156614	2.810849
H	-0.515047	2.933430	2.740798
H	0.151085	3.957804	0.513140
H	1.035054	4.504127	1.936563
H	2.052343	4.548721	-0.900251
H	2.909757	5.112482	0.546323
H	3.611557	3.835601	-0.464136
H	1.875669	1.631988	-2.076714

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	1.338073
F2	C25	1.335167
F3	C25	1.330889
O4	C15	1.209905
O5	C16	1.295964
O5	H48	1.012973
O6	C18	1.237671
O7	C26	1.401566
O7	C22	1.401760
O8	C28	1.399907
O8	C27	1.399673
N9	C20	1.319638
N9	C24	1.321352
C10	C12	1.526166
C10	C13	1.545535
C10	C15	1.519619
C10	H29	1.089906
C11	C12	1.527331
C11	H30	1.090489
C11	C16	1.493081
C11	C14	1.545430
C12	H31	1.090897
C12	H32	1.092553
C13	H33	1.090644
C13	H34	1.090228
C13	C14	1.543201
C14	H35	1.090193
C14	H36	1.090736
C15	C17	1.467362
C16	C17	1.385063
C17	C18	1.439207
C18	C19	1.492606
C19	C20	1.395319
C19	C21	1.381886
C20	C22	1.500882
C21	H37	1.082027
C21	C23	1.384819
C22	H38	1.100034
C22	H39	1.096791
C23	C24	1.382357
C23	H40	1.079941
C24	C25	1.505950
C26	H41	1.092762
C26	C27	1.513717
C26	H42	1.098998
C27	H44	1.101569
C27	H43	1.100982
C28	H47	1.088142
C28	H46	1.097873
C28	H45	1.097212

Total SCF energy

	Value	Units
Total Energy	-1466.63292473	Eh
Nuclear Repulsion	2882.81302717	Eh
Electronic Energy	-4349.44595190	Eh
One Electron Energy	-7744.51954885	Eh
Two Electron Energy	3395.07359696	Eh
Potential Energy	-2927.57228468	Eh
Kinetic Energy	1460.93935995	Eh
Virial Ratio	2.00389719
Dispersion correction	-0.028576371	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	52.90922	-50.30087	2.60835
y	24.13828	-23.05061	1.08767
z	5.89588	-5.97598	-0.08010
μ [Debye]			7.18612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63292473	Eh
Final Single Point Energy	-1466.6615011
Nuclear Repulsion	2882.81302717	Eh
Dispersion correction	-0.028576371	Eh

Report data

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