bicyclopyrone_CONF1002_gas

Title:	bicyclopyrone_CONF1002_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377255
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_CONF1002_gas
F	4.331198	2.926259	-0.855563
F	5.070101	2.499384	1.120956
F	5.248193	1.024708	-0.439729
O	-1.027412	2.204058	-0.459627
O	-3.084752	-1.390816	1.757633
O	-0.668913	-1.209446	1.913848
O	-0.290637	-1.274916	-1.384824
O	-0.236648	-4.750929	-0.574233
N	2.468520	0.835775	-0.587890
C	-3.357660	1.804683	-0.768701
C	-4.410845	0.049794	0.402405
C	-4.423516	1.572468	0.300429
C	-3.693757	0.737389	-1.837020
C	-4.428542	-0.387137	-1.079205
C	-1.987087	1.511886	-0.196781
C	-3.113872	-0.400556	1.011817
C	-1.913107	0.321823	0.659934
C	-0.708507	-0.187601	1.118270
C	0.632349	0.375550	0.840991
C	1.263157	0.333762	-0.408648
C	1.333242	0.912749	1.907239
C	0.628253	-0.255045	-1.643228
C	2.593598	1.452999	1.705342
C	3.104732	1.398943	0.424569
C	4.451653	1.967413	0.060949
C	0.299738	-2.521018	-1.092764
C	-0.820648	-3.519956	-0.886104
C	-1.175197	-5.758925	-0.341521
H	-3.350966	2.815575	-1.175601
H	-5.235905	-0.374010	0.975224
H	-4.210552	2.076378	1.245652
H	-5.399366	1.922343	-0.043827
H	-4.335400	1.176622	-2.601054
H	-2.802114	0.373799	-2.349162
H	-3.972709	-1.366028	-1.230200
H	-5.464861	-0.470088	-1.409235
H	0.890748	0.932341	2.894576
H	0.092826	0.542933	-2.164065
H	1.435928	-0.585193	-2.308228
H	3.142555	1.892281	2.524915
H	0.923071	-2.474700	-0.190368
H	0.945726	-2.847594	-1.918807
H	-1.484804	-3.175096	-0.079375
H	-1.433458	-3.584001	-1.798388
H	-1.841370	-5.520465	0.497578
H	-1.802488	-5.954609	-1.221137
H	-0.633100	-6.672112	-0.099478
H	-1.643868	-1.505154	2.047775

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	1.331874
F2	C25	1.337567
F3	C25	1.331859
O4	C15	1.212092
O5	C16	1.240042
O6	C18	1.295639
O6	H48	1.027578
O7	C22	1.396878
O7	C26	1.409472
O8	C27	1.397717
O8	C28	1.396812
N9	C24	1.321740
N9	C20	1.317970
C10	H29	1.089732
C10	C13	1.547056
C10	C15	1.513702
C10	C12	1.527420
C11	C12	1.526138
C11	H30	1.090163
C11	C16	1.502111
C11	C14	1.544795
C12	H31	1.092120
C12	H32	1.092341
C13	H33	1.090128
C13	H34	1.090649
C13	C14	1.542320
C14	H36	1.090760
C14	H35	1.090326
C15	C17	1.468225
C16	C17	1.444815
C17	C18	1.385874
C18	C19	1.480513
C19	C21	1.384456
C19	C20	1.400451
C20	C22	1.507974
C21	C23	1.386048
C21	H37	1.082136
C22	H39	1.097070
C22	H38	1.093033
C23	C24	1.380058
C23	H40	1.079825
C24	C25	1.506510
C26	C27	1.515206
C26	H42	1.098317
C26	H41	1.097729
C27	H43	1.100383
C27	H44	1.100863
C28	H46	1.097957
C28	H45	1.097605
C28	H47	1.089204

Total SCF energy

	Value	Units
Total Energy	-1466.63423466	Eh
Nuclear Repulsion	2855.19343160	Eh
Electronic Energy	-4321.82766625	Eh
One Electron Energy	-7688.35253553	Eh
Two Electron Energy	3366.52486928	Eh
Potential Energy	-2927.55749191	Eh
Kinetic Energy	1460.92325725	Eh
Virial Ratio	2.00390916
Dispersion correction	-0.027552468	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.68624	45.53191	-2.15433
y	-27.51172	27.07449	-0.43724
z	-7.79392	8.05738	0.26346
μ [Debye]			5.62750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63423466	Eh
Final Single Point Energy	-1466.66178712
Nuclear Repulsion	2855.1934316	Eh
Dispersion correction	-0.027552468	Eh

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