bicyclopyrone_CONF1532_gas

Title:	bicyclopyrone_CONF1532_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377212
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_CONF1532_gas
F	-4.897007	-2.794527	-0.879119
F	-5.025777	-1.337098	0.700207
F	-5.444293	-0.760845	-1.330540
O	3.259613	0.935651	-2.141333
O	0.827819	-1.421990	1.119585
O	0.814397	0.963370	-2.305250
O	-0.337390	2.296203	0.257597
O	1.757792	2.501932	2.203236
N	-2.932644	0.120448	-0.593888
C	4.401348	-0.285302	-0.468541
C	3.205764	-1.483105	1.151442
C	4.227327	-1.712014	0.042734
C	4.569068	0.530490	0.836531
C	3.790683	-0.266935	1.902578
C	3.132457	0.136112	-1.132239
C	1.857810	-1.101931	0.565333
C	1.898441	-0.290615	-0.657854
C	0.721457	0.175935	-1.356873
C	-0.644080	-0.331718	-1.044598
C	-1.690404	0.544349	-0.741183
C	-0.937438	-1.674708	-1.196123
C	-1.457361	2.021320	-0.532303
C	-2.244964	-2.111095	-1.060603
C	-3.203938	-1.162143	-0.761653
C	-4.655469	-1.516189	-0.568746
C	-0.487635	1.921249	1.607711
C	0.409790	2.769604	2.472483
C	2.622246	3.328336	2.926324
H	5.232844	-0.147061	-1.160285
H	3.057108	-2.341018	1.807153
H	3.897616	-2.411711	-0.727547
H	5.167286	-2.088621	0.452416
H	5.630148	0.594460	1.080554
H	4.203378	1.551677	0.728883
H	3.016962	0.329612	2.382479
H	4.460817	-0.620110	2.687461
H	-0.154571	-2.383688	-1.431253
H	-1.289951	2.507971	-1.495381
H	-2.376406	2.440253	-0.102966
H	-2.492058	-3.155356	-1.180458
H	-0.272757	0.856666	1.754810
H	-1.519440	2.089254	1.947489
H	0.179112	3.831529	2.301201
H	0.170013	2.555907	3.525630
H	2.499625	3.215604	4.011666
H	3.645363	3.053495	2.670298
H	2.480991	4.388849	2.681598
H	2.317596	1.166685	-2.439518

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	1.337468
F2	C25	1.333958
F3	C25	1.331585
O4	C15	1.293716
O4	H48	1.014735
O5	C16	1.212648
O6	C18	1.236168
O7	C26	1.409245
O7	C22	1.397797
O8	C28	1.397527
O8	C27	1.400447
N9	C20	1.320813
N9	C24	1.321660
C10	C15	1.492705
C10	C12	1.525514
C10	H29	1.090415
C10	C13	1.548179
C11	C14	1.544476
C11	C16	1.518485
C11	H30	1.089986
C11	C12	1.524868
C12	H32	1.092335
C12	H31	1.091613
C13	H34	1.090018
C13	H33	1.090656
C13	C14	1.542150
C14	H36	1.090804
C14	H35	1.088493
C15	C17	1.389220
C16	C17	1.468357
C17	C18	1.446232
C18	C19	1.489939
C19	C20	1.397980
C19	C21	1.382983
C20	C22	1.509763
C21	H37	1.082044
C21	C23	1.385072
C22	H38	1.091959
C22	H39	1.097488
C23	H40	1.079769
C23	C24	1.381851
C24	C25	1.506487
C26	H42	1.099225
C26	H41	1.095969
C26	C27	1.507617
C27	H44	1.101035
C27	H43	1.100107
C28	H46	1.089888
C28	H47	1.097512
C28	H45	1.098049

Total SCF energy

	Value	Units
Total Energy	-1466.63655227	Eh
Nuclear Repulsion	2871.79158116	Eh
Electronic Energy	-4338.42813343	Eh
One Electron Energy	-7722.25230980	Eh
Two Electron Energy	3383.82417637	Eh
Potential Energy	-2927.56168461	Eh
Kinetic Energy	1460.92513234	Eh
Virial Ratio	2.00390945
Dispersion correction	-0.027777982	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.12507	-47.66005	2.46502
y	18.98776	-19.01229	-0.02453
z	19.96786	-19.32494	0.64292
μ [Debye]			6.47548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63655227	Eh
Final Single Point Energy	-1466.66433025
Nuclear Repulsion	2871.79158116	Eh
Dispersion correction	-0.027777982	Eh

Report data

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