bicyclopyrone_CONF612_water

Title:	bicyclopyrone_CONF612_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376992
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_CONF612_water
F	-4.996997	-1.472617	-1.069549
F	-4.379113	-2.109412	0.891665
F	-4.970221	-0.071142	0.565539
O	1.145496	-2.243075	-0.222709
O	3.592583	1.709764	-0.902393
O	1.138150	1.708053	-1.417430
O	0.652302	1.336405	1.814390
O	-0.973579	3.148430	0.283801
N	-2.147663	-0.497924	0.771014
C	3.469708	-2.186335	0.307353
C	4.668349	-0.195846	-0.001046
C	4.279066	-1.170401	1.105193
C	4.357224	-2.433269	-0.937367
C	5.171474	-1.138033	-1.120861
C	2.161112	-1.569170	-0.127152
C	3.437132	0.491822	-0.478244
C	2.205584	-0.153371	-0.483540
C	1.038008	0.601187	-0.874536
C	-0.342891	0.078154	-0.659323
C	-0.896713	-0.103299	0.614790
C	-1.141447	-0.139445	-1.766322
C	-0.106151	0.150661	1.874803
C	-2.451838	-0.562996	-1.594100
C	-2.896837	-0.724098	-0.299608
C	-4.315788	-1.103184	0.016775
C	0.014549	2.482394	2.349738
C	-1.252334	2.899850	1.639732
C	-2.132120	3.229135	-0.510790
H	3.255954	-3.107626	0.848882
H	5.412732	0.546234	0.287072
H	3.718395	-0.703558	1.916840
H	5.169993	-1.634335	1.531047
H	5.015822	-3.278338	-0.739146
H	3.770862	-2.690110	-1.819880
H	5.063180	-0.701843	-2.113711
H	6.235122	-1.316641	-0.965200
H	-0.749420	0.004375	-2.764715
H	-0.793848	0.147861	2.726555
H	0.591867	-0.675727	2.037284
H	-3.084991	-0.740648	-2.450991
H	0.754941	3.283166	2.299802
H	-0.230508	2.328447	3.407621
H	-2.030164	2.132227	1.746798
H	-1.637951	3.797543	2.142920
H	-1.821573	3.353454	-1.547809
H	-2.742470	2.321135	-0.438935
H	-2.763906	4.081492	-0.235720
H	2.708463	2.025787	-1.247465

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	1.334401
F2	C25	1.334892
F3	C25	1.339603
O4	C15	1.222602
O5	H48	1.000307
O5	C16	1.299019
O6	C18	1.236897
O7	C26	1.416551
O7	C22	1.408861
O8	C27	1.406430
O8	C28	1.407162
N9	C24	1.326140
N9	C20	1.320989
C10	C12	1.524379
C10	C15	1.510666
C10	H29	1.089826
C10	C13	1.548544
C11	C16	1.488792
C11	H30	1.089863
C11	C12	1.524816
C11	C14	1.547526
C12	H31	1.091359
C12	H32	1.091026
C13	H33	1.089580
C13	H34	1.090237
C13	C14	1.540879
C14	H36	1.089715
C14	H35	1.089835
C15	C17	1.460643
C16	C17	1.390328
C17	C18	1.444115
C18	C19	1.492234
C19	C21	1.382204
C19	C20	1.401074
C20	C22	1.509012
C21	H37	1.082201
C21	C23	1.387869
C22	H39	1.093868
C22	H38	1.094722
C23	C24	1.378292
C23	H40	1.080141
C24	C25	1.502407
C26	C27	1.511083
C26	H42	1.096754
C26	H41	1.091746
C27	H44	1.098977
C27	H43	1.098056
C28	H45	1.089634
C28	H47	1.096052
C28	H46	1.096428

Solvation input


CPCM Dielectric	-0.04870138Eh
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	-1466.65529030	Eh
Nuclear Repulsion	2913.72505319	Eh
Electronic Energy	-4380.38034349	Eh
One Electron Energy	-7807.74240066	Eh
Two Electron Energy	3427.36205717	Eh
Potential Energy	-2927.49910456	Eh
Kinetic Energy	1460.84381426	Eh
Virial Ratio	2.00397816
Dispersion correction	-0.029337809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.78248	-35.27305	2.50942
y	11.87668	-11.54163	0.33505
z	3.79832	-3.79797	0.00035
μ [Debye]			6.43505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.6552903	Eh
Final Single Point Energy	-1466.68462811
CPCM Dielectric	-0.04870138	Eh
Nuclear Repulsion	2913.72505319	Eh
Dispersion correction	-0.029337809	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License