bicyclopyrone_CONF997_gas

Title:	bicyclopyrone_CONF997_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377155
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_CONF997_gas
F	5.042294	2.745059	1.024862
F	5.428974	0.885535	0.007349
F	4.543222	2.527302	-1.059176
O	-0.921943	2.130056	-0.466913
O	-2.998923	-1.374184	1.867531
O	-0.598985	-1.086363	2.160146
O	-0.211468	-1.426462	-1.100764
O	-1.715517	-3.782452	-1.458288
N	2.577518	0.714723	-0.468078
C	-3.200157	1.605606	-0.931134
C	-4.233183	-0.181786	0.211021
C	-4.355940	1.329284	0.026556
C	-3.362911	0.488865	-1.985261
C	-3.998626	-0.696292	-1.231276
C	-1.872707	1.416363	-0.228617
C	-3.003015	-0.471053	1.018517
C	-1.815751	0.296583	0.718513
C	-0.626048	-0.140699	1.271806
C	0.716138	0.404339	0.970282
C	1.368252	0.231799	-0.256648
C	1.393021	1.062984	1.982444
C	0.742388	-0.464224	-1.440587
C	2.653530	1.586460	1.743939
C	3.192577	1.389316	0.487458
C	4.562097	1.895266	0.109764
C	0.316067	-2.701802	-0.833525
C	-0.796986	-3.630057	-0.414820
C	-2.786270	-4.614557	-1.115553
H	-3.217128	2.602197	-1.372036
H	-5.092273	-0.649600	0.691846
H	-4.294204	1.888169	0.962929
H	-5.310445	1.579476	-0.442156
H	-4.019465	0.842698	-2.781200
H	-2.417435	0.217542	-2.454927
H	-3.364846	-1.583301	-1.262078
H	-4.956813	-0.975330	-1.670852
H	0.929461	1.193064	2.951487
H	0.241919	0.295567	-2.047887
H	1.551464	-0.876424	-2.055779
H	3.181929	2.123240	2.517662
H	1.054756	-2.671866	-0.020311
H	0.825011	-3.101680	-1.721101
H	-0.342864	-4.594227	-0.137256
H	-1.285997	-3.242081	0.489459
H	-3.454524	-4.670182	-1.973985
H	-2.459282	-5.633546	-0.869090
H	-3.354009	-4.228923	-0.258668
H	-1.571318	-1.388970	2.278851

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	1.337962
F2	C25	1.334736
F3	C25	1.329002
O4	C15	1.212475
O5	C16	1.239551
O6	C18	1.297752
O6	H48	1.025228
O7	C22	1.396862
O7	C26	1.405775
O8	C28	1.398706
O8	C27	1.398481
N9	C24	1.321523
N9	C20	1.319183
C10	H29	1.089897
C10	C13	1.544274
C10	C15	1.513759
C10	C12	1.526224
C11	C16	1.499679
C11	C12	1.527229
C11	H30	1.089990
C11	C14	1.549179
C12	H32	1.092413
C12	H31	1.092226
C13	H33	1.090770
C13	H34	1.090012
C13	C14	1.541825
C14	H35	1.090601
C14	H36	1.090510
C15	C17	1.467722
C16	C17	1.445290
C17	C18	1.383019
C18	C19	1.479678
C19	C21	1.384361
C19	C20	1.400136
C20	C22	1.509260
C21	C23	1.385567
C21	H37	1.082060
C22	H38	1.093876
C22	H39	1.096802
C23	H40	1.079808
C23	C24	1.381370
C24	C25	1.508053
C26	C27	1.508595
C26	H42	1.098507
C26	H41	1.099033
C27	H43	1.101314
C27	H44	1.098807
C28	H46	1.098182
C28	H45	1.089295
C28	H47	1.097858

Total SCF energy

	Value	Units
Total Energy	-1466.63407326	Eh
Nuclear Repulsion	2892.19502746	Eh
Electronic Energy	-4358.82910072	Eh
One Electron Energy	-7762.59627114	Eh
Two Electron Energy	3403.76717042	Eh
Potential Energy	-2927.55810416	Eh
Kinetic Energy	1460.92403090	Eh
Virial Ratio	2.00390851
Dispersion correction	-0.029250097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.00273	47.25469	-1.74804
y	-27.28293	26.49618	-0.78675
z	-8.60864	9.06348	0.45484
μ [Debye]			5.00773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63407326	Eh
Final Single Point Energy	-1466.66332336
Nuclear Repulsion	2892.19502746	Eh
Dispersion correction	-0.029250097	Eh

Report data

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