bicyclopyrone_CONF1064_gas

Title:	bicyclopyrone_CONF1064_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377250
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_CONF1064_gas
F	4.836658	2.897339	0.418169
F	5.317901	1.257899	1.727640
F	5.265731	0.953965	-0.401668
O	-0.882961	1.467928	-1.184983
O	-3.158506	-1.034093	2.078731
O	-0.743539	-0.941087	2.246749
O	0.373913	-2.307091	-0.208977
O	-1.780591	-2.573275	-2.086238
N	2.954819	-0.069261	0.590323
C	-3.261703	1.449139	-1.153331
C	-4.406659	0.203183	0.479146
C	-4.251831	1.640553	-0.007864
C	-3.837197	0.227838	-1.904551
C	-4.590905	-0.588231	-0.834810
C	-1.887705	1.102662	-0.611984
C	-3.126878	-0.239440	1.130434
C	-1.878279	0.272335	0.601485
C	-0.712766	-0.126142	1.243504
C	0.648922	0.375741	0.956881
C	1.711816	-0.500741	0.713834
C	0.927279	1.728570	1.058130
C	1.507600	-1.987204	0.540399
C	2.232121	2.172462	0.933291
C	3.210042	1.220820	0.707650
C	4.670561	1.584025	0.605665
C	0.472218	-1.954915	-1.570392
C	-0.439049	-2.834914	-2.387526
C	-2.655691	-3.455657	-2.725818
H	-3.156426	2.318640	-1.802283
H	-5.225741	0.044799	1.180963
H	-3.904053	2.328626	0.765855
H	-5.204828	2.022792	-0.380908
H	-4.519823	0.574582	-2.681365
H	-3.060285	-0.355063	-2.396890
H	-4.221010	-1.609864	-0.748556
H	-5.655410	-0.654219	-1.063149
H	0.132367	2.436441	1.248952
H	2.425265	-2.389705	0.092588
H	1.385975	-2.460100	1.517471
H	2.464347	3.224220	1.009947
H	1.495474	-2.111028	-1.940160
H	0.232280	-0.896988	-1.729453
H	-0.231102	-2.647960	-3.452374
H	-0.190380	-3.888903	-2.193633
H	-3.673311	-3.184005	-2.446722
H	-2.576330	-3.405394	-3.819800
H	-2.484565	-4.496948	-2.424423
H	-1.728724	-1.198779	2.381136

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	1.336988
F2	C25	1.335753
F3	C25	1.328880
O4	C15	1.212954
O5	C16	1.237635
O6	C18	1.292897
O6	H48	1.027158
O7	C26	1.409660
O7	C22	1.396115
O8	C28	1.397663
O8	C27	1.399630
N9	C24	1.320308
N9	C20	1.321547
C10	C15	1.516896
C10	H29	1.090071
C10	C13	1.545025
C10	C12	1.526135
C11	H30	1.090196
C11	C12	1.525511
C11	C14	1.544915
C11	C16	1.502641
C12	H31	1.092261
C12	H32	1.092461
C13	H33	1.090711
C13	H34	1.088928
C13	C14	1.542203
C14	H36	1.090717
C14	H35	1.089952
C15	C17	1.470387
C16	C17	1.449379
C17	C18	1.389026
C18	C19	1.479268
C19	C21	1.384876
C19	C20	1.398941
C20	C22	1.510416
C21	C23	1.383921
C21	H37	1.081379
C22	H38	1.097566
C22	H39	1.092288
C23	H40	1.079815
C23	C24	1.383064
C24	C25	1.508454
C26	H42	1.096394
C26	H41	1.099160
C26	C27	1.507486
C27	H44	1.100147
C27	H43	1.100952
C28	H46	1.098008
C28	H45	1.089605
C28	H47	1.097456

Total SCF energy

	Value	Units
Total Energy	-1466.63491588	Eh
Nuclear Repulsion	2873.47048821	Eh
Electronic Energy	-4340.10540409	Eh
One Electron Energy	-7725.37136445	Eh
Two Electron Energy	3385.26596036	Eh
Potential Energy	-2927.55428113	Eh
Kinetic Energy	1460.91936525	Eh
Virial Ratio	2.00391230
Dispersion correction	-0.027903956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.09429	48.17265	-1.92164
y	-20.02743	20.02759	0.00015
z	-19.68405	18.98419	-0.69985
μ [Debye]			5.19827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63491588	Eh
Final Single Point Energy	-1466.66281984
Nuclear Repulsion	2873.47048821	Eh
Dispersion correction	-0.027903956	Eh

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