bicyclopyrone_CONF931_water

Title:	bicyclopyrone_CONF931_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376939
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_CONF931_water
F	4.561707	2.423966	-1.218171
F	5.031194	2.705186	0.863572
F	5.471756	0.832465	-0.102069
O	-0.968670	2.205153	-0.277247
O	-2.962506	-1.426986	1.914543
O	-0.514047	-1.282001	1.968368
O	-0.271564	-1.314503	-1.426072
O	-1.610282	-3.429950	-0.162768
N	2.534638	0.756788	-0.655906
C	-3.249518	1.673414	-0.732742
C	-4.272221	-0.121523	0.407084
C	-4.358019	1.395777	0.279637
C	-3.484269	0.585426	-1.805825
C	-4.153934	-0.587645	-1.063924
C	-1.904928	1.442824	-0.091996
C	-2.998160	-0.490285	1.100555
C	-1.799730	0.243932	0.742502
C	-0.583373	-0.261128	1.167848
C	0.752296	0.286858	0.837149
C	1.328565	0.258886	-0.438612
C	1.498229	0.801591	1.886541
C	0.640092	-0.280384	-1.666660
C	2.754845	1.332305	1.644627
C	3.213542	1.295237	0.344000
C	4.573400	1.823305	-0.029089
C	0.319972	-2.590329	-1.277439
C	-0.767740	-3.631068	-1.272255
C	-2.662203	-4.363545	-0.108882
H	-3.276769	2.680941	-1.146681
H	-5.114490	-0.576212	0.927719
H	-4.229184	1.921840	1.227452
H	-5.326626	1.682889	-0.133069
H	-4.145183	0.985888	-2.574126
H	-2.561789	0.290394	-2.307195
H	-3.593158	-1.518582	-1.158458
H	-5.153529	-0.779460	-1.452909
H	1.094665	0.816986	2.890566
H	0.084930	0.536595	-2.136302
H	1.413060	-0.584412	-2.381273
H	3.336390	1.749579	2.453796
H	0.914576	-2.649754	-0.357081
H	0.994549	-2.804308	-2.115070
H	-1.338632	-3.580421	-2.209797
H	-0.295279	-4.621705	-1.237648
H	-3.275718	-4.131444	0.760652
H	-3.297240	-4.320900	-1.001003
H	-2.291514	-5.390113	-0.006892
H	-1.471006	-1.563526	2.170754

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	1.332234
F2	C25	1.335714
F3	C25	1.339453
O4	C15	1.221492
O5	C16	1.241473
O6	C18	1.299161
O6	H48	1.017834
O7	C22	1.399429
O7	C26	1.414121
O8	C28	1.407495
O8	C27	1.407582
N9	C24	1.323121
N9	C20	1.322776
C10	H29	1.089587
C10	C13	1.546070
C10	C15	1.507199
C10	C12	1.526685
C11	C16	1.496703
C11	C12	1.525058
C11	H30	1.089596
C11	C14	1.547619
C12	H32	1.091311
C12	H31	1.091647
C13	H33	1.089708
C13	H34	1.090589
C13	C14	1.541092
C14	H36	1.089630
C14	H35	1.090894
C15	C17	1.464512
C16	C17	1.450349
C17	C18	1.384026
C18	C19	1.481102
C19	C21	1.386575
C19	C20	1.400155
C20	C22	1.507617
C21	C23	1.385375
C21	H37	1.082205
C22	H39	1.095712
C22	H38	1.093720
C23	C24	1.379640
C23	H40	1.080309
C24	C25	1.505744
C26	C27	1.505418
C26	H42	1.096570
C26	H41	1.097335
C27	H44	1.098080
C27	H43	1.098848
C28	H47	1.096200
C28	H45	1.089202
C28	H46	1.095888

Solvation input


CPCM Dielectric	-0.04367775Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1466.65531282	Eh
Nuclear Repulsion	2903.23129935	Eh
Electronic Energy	-4369.88661217	Eh
One Electron Energy	-7786.56309901	Eh
Two Electron Energy	3416.67648684	Eh
Potential Energy	-2927.49919115	Eh
Kinetic Energy	1460.84387833	Eh
Virial Ratio	2.00397814
Dispersion correction	-0.029410699	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.27476	47.03071	-2.24405
y	-26.24690	24.85554	-1.39136
z	-8.87734	8.76446	-0.11288
μ [Debye]			6.71745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65531282	Eh
Final Single Point Energy	-1466.68472352
CPCM Dielectric	-0.04367775	Eh
Nuclear Repulsion	2903.23129935	Eh
Dispersion correction	-0.029410699	Eh

Report data

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