bicyclopyrone_CONF912_gas

Title:	bicyclopyrone_CONF912_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377160
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_CONF912_gas
F	5.371448	1.321992	-0.997971
F	4.727408	3.103400	0.026841
F	5.024305	1.273490	1.123161
O	-0.809993	0.833305	1.710426
O	-3.177742	-0.751643	-2.028651
O	-0.776014	-0.467572	-2.279239
O	0.514628	-2.451165	-0.412183
O	-1.857774	-3.131739	1.155817
N	2.959028	0.097033	-0.478601
C	-3.190023	0.789298	1.748567
C	-4.375374	-0.103621	-0.078481
C	-4.088433	-0.392936	1.392552
C	-3.915320	1.990963	1.102367
C	-4.737396	1.397360	-0.060769
C	-1.832426	0.598682	1.103707
C	-3.119074	-0.284936	-0.883291
C	-1.862012	0.131672	-0.293100
C	-0.723394	0.010266	-1.077297
C	0.627407	0.487513	-0.705900
C	1.740099	-0.360237	-0.705828
C	0.833326	1.836353	-0.468092
C	1.644125	-1.845972	-0.962545
C	2.114809	2.310297	-0.250243
C	3.143680	1.387140	-0.270095
C	4.580240	1.775567	-0.029222
C	0.507951	-2.500960	0.996926
C	-0.538902	-3.486497	1.469977
C	-2.331761	-3.612541	-0.075997
H	-3.037562	0.921106	2.819380
H	-5.161545	-0.718058	-0.517764
H	-3.615175	-1.359208	1.571409
H	-5.015383	-0.360078	1.970013
H	-4.567357	2.460803	1.839198
H	-3.219656	2.764147	0.772698
H	-4.544492	1.887018	-1.015915
H	-5.807127	1.497253	0.127452
H	-0.003144	2.522190	-0.466592
H	1.601568	-2.021988	-2.040414
H	2.573623	-2.298455	-0.594157
H	2.290485	3.360078	-0.069110
H	0.319540	-1.511672	1.429695
H	1.483502	-2.838464	1.378255
H	-0.298939	-4.488238	1.086753
H	-0.468662	-3.535204	2.560668
H	-1.866589	-3.129372	-0.936894
H	-2.182204	-4.695206	-0.172974
H	-3.404312	-3.419888	-0.110808
H	-1.754535	-0.717890	-2.446909

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	1.330494
F2	C25	1.337139
F3	C25	1.333140
O4	C15	1.211827
O5	C16	1.238187
O6	C18	1.294512
O6	H48	1.023853
O7	C26	1.410004
O7	C22	1.394604
O8	C28	1.404706
O8	C27	1.401418
N9	C24	1.319828
N9	C20	1.321558
C10	C13	1.545195
C10	H29	1.089614
C10	C15	1.515008
C10	C12	1.526946
C11	C14	1.544124
C11	C12	1.526426
C11	H30	1.090214
C11	C16	1.502958
C12	H31	1.090708
C12	H32	1.092601
C13	H33	1.090331
C13	H34	1.091074
C13	C14	1.543068
C14	H35	1.090542
C14	H36	1.090748
C15	C17	1.473107
C16	C17	1.449859
C17	C18	1.387860
C18	C19	1.479988
C19	C21	1.385036
C19	C20	1.398844
C20	C22	1.510802
C21	H37	1.081692
C21	C23	1.383575
C22	H39	1.097459
C22	H38	1.092975
C23	C24	1.382457
C23	H40	1.079681
C24	C25	1.507515
C26	H41	1.096120
C26	H42	1.100464
C26	C27	1.513592
C27	H43	1.099058
C27	H44	1.094035
C28	H47	1.090272
C28	H46	1.097240
C28	H45	1.091321

Total SCF energy

	Value	Units
Total Energy	-1466.63468979	Eh
Nuclear Repulsion	2900.19709739	Eh
Electronic Energy	-4366.83178718	Eh
One Electron Energy	-7778.56999657	Eh
Two Electron Energy	3411.73820939	Eh
Potential Energy	-2927.55434691	Eh
Kinetic Energy	1460.91965711	Eh
Virial Ratio	2.00391194
Dispersion correction	-0.029850767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.80388	46.97851	-1.82537
y	-20.07379	20.19021	0.11642
z	6.68047	-6.49935	0.18112
μ [Debye]			4.67188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63468979	Eh
Final Single Point Energy	-1466.66454056
Nuclear Repulsion	2900.19709739	Eh
Dispersion correction	-0.029850767	Eh

Report data

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