bicyclopyrone_CONF971_gas

Title:	bicyclopyrone_CONF971_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377156
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_CONF971_gas
F	5.012743	2.813086	-0.876456
F	4.549767	2.619090	1.217628
F	5.474986	0.987001	0.170412
O	-0.976776	1.805111	0.893696
O	-2.872678	-1.522629	-1.825817
O	-0.455571	-1.222121	-1.931356
O	-0.023559	-1.522097	1.478941
O	-1.562106	-3.448418	0.132491
N	2.649896	0.716418	0.688981
C	-3.297363	1.302703	1.085769
C	-4.246339	-0.386256	-0.249058
C	-3.988747	-0.052609	1.217912
C	-4.172134	2.043927	0.049997
C	-4.816768	0.935455	-0.807663
C	-1.899822	1.106401	0.531349
C	-2.932439	-0.684435	-0.917417
C	-1.767213	0.051561	-0.477110
C	-0.543141	-0.316517	-1.009245
C	0.770602	0.299356	-0.699532
C	1.458276	0.176389	0.514367
C	1.400053	0.977707	-1.732145
C	0.920937	-0.529410	1.734212
C	2.639113	1.564483	-1.529949
C	3.215628	1.404722	-0.285363
C	4.572828	1.965153	0.060219
C	0.515379	-2.745952	1.045853
C	-0.572371	-3.790845	1.055533
C	-2.606846	-4.375187	0.076165
H	-3.212961	1.853655	2.022479
H	-4.916821	-1.230472	-0.412402
H	-3.379154	-0.801282	1.728412
H	-4.931332	0.043020	1.761853
H	-4.934736	2.625250	0.569502
H	-3.594035	2.753744	-0.542610
H	-4.623346	1.053546	-1.874221
H	-5.900954	0.931314	-0.688126
H	0.913934	1.070171	-2.694570
H	1.781930	-0.913374	2.296938
H	0.438080	0.222256	2.363714
H	3.123997	2.113640	-2.323403
H	1.318204	-3.079643	1.718942
H	0.950307	-2.668793	0.040531
H	-0.115067	-4.762516	0.811758
H	-0.986685	-3.880633	2.071500
H	-3.318042	-4.027641	-0.670956
H	-2.259980	-5.375643	-0.214732
H	-3.128897	-4.471335	1.037636
H	-1.409200	-1.561245	-2.093812

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	1.337862
F2	C25	1.329572
F3	C25	1.335220
O4	C15	1.213056
O5	C16	1.237470
O6	C18	1.295406
O6	H48	1.025088
O7	C26	1.405646
O7	C22	1.393795
O8	C28	1.397696
O8	C27	1.396008
N9	C24	1.320288
N9	C20	1.319879
C10	C12	1.527201
C10	C13	1.545141
C10	H29	1.089999
C10	C15	1.516258
C11	C12	1.526327
C11	C16	1.503977
C11	H30	1.090380
C11	C14	1.544134
C12	H32	1.092467
C12	H31	1.092120
C13	H33	1.090589
C13	H34	1.090514
C13	C14	1.542674
C14	H35	1.090369
C14	H36	1.090764
C15	C17	1.465354
C16	C17	1.446828
C17	C18	1.384558
C18	C19	1.483625
C19	C21	1.386600
C19	C20	1.400560
C20	C22	1.508280
C21	C23	1.385806
C21	H37	1.082184
C22	H39	1.092898
C22	H38	1.097906
C23	H40	1.079933
C23	C24	1.380901
C24	C25	1.508477
C26	C27	1.508342
C26	H41	1.099512
C26	H42	1.098084
C27	H43	1.101226
C27	H44	1.100866
C28	H46	1.098112
C28	H47	1.098275
C28	H45	1.088475

Total SCF energy

	Value	Units
Total Energy	-1466.63447233	Eh
Nuclear Repulsion	2889.26355913	Eh
Electronic Energy	-4355.89803146	Eh
One Electron Energy	-7757.29947828	Eh
Two Electron Energy	3401.40144681	Eh
Potential Energy	-2927.54425257	Eh
Kinetic Energy	1460.90978024	Eh
Virial Ratio	2.00391858
Dispersion correction	-0.028345697	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.05821	48.21234	-1.84587
y	-25.07545	24.11629	-0.95917
z	4.10624	-4.29183	-0.18559
μ [Debye]			5.30846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63447233	Eh
Final Single Point Energy	-1466.66281803
Nuclear Repulsion	2889.26355913	Eh
Dispersion correction	-0.028345697	Eh

Report data

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