bicyclopyrone_CONF124_gas

Title:	bicyclopyrone_CONF124_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377246
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_CONF124_gas
F	4.423531	2.641973	1.058324
F	5.300816	0.965298	0.037840
F	4.847509	2.770255	-1.048818
O	-1.059856	2.083755	0.706254
O	-3.124804	-1.562322	-1.422153
O	-0.724533	-1.290148	-1.722413
O	-0.135268	-1.504363	1.424239
O	0.066097	-4.962562	0.564310
N	2.487488	0.757841	0.625511
C	-3.414777	1.770415	0.915219
C	-4.443786	-0.099268	-0.083395
C	-4.168079	0.496603	1.294806
C	-4.247909	2.335334	-0.257924
C	-4.962768	1.117739	-0.879227
C	-2.026099	1.406028	0.429999
C	-3.149024	-0.561874	-0.691189
C	-1.955459	0.203737	-0.409674
C	-0.759109	-0.269808	-0.925130
C	0.573536	0.341528	-0.712973
C	1.285719	0.235686	0.486980
C	1.182564	0.981087	-1.778330
C	0.729274	-0.445831	1.710251
C	2.438828	1.546480	-1.617268
C	3.040777	1.409897	-0.382025
C	4.413835	1.955790	-0.080670
C	0.510929	-2.702905	1.060294
C	-0.561084	-3.765389	0.921613
C	-0.828748	-6.024625	0.415033
H	-3.311827	2.485379	1.731267
H	-5.148105	-0.931518	-0.085934
H	-3.598695	-0.166687	1.949642
H	-5.105706	0.736702	1.801135
H	-4.970943	3.056573	0.123923
H	-3.629377	2.871567	-0.978397
H	-4.788868	1.019742	-1.951064
H	-6.042858	1.189524	-0.745157
H	0.673135	1.059945	-2.729993
H	1.574613	-0.756963	2.336103
H	0.160465	0.292643	2.281484
H	2.917383	2.064338	-2.435355
H	1.236087	-3.002544	1.828639
H	1.059749	-2.599739	0.115266
H	-1.104452	-3.864512	1.873642
H	-1.298076	-3.455563	0.165692
H	-0.257138	-6.908060	0.133638
H	-1.369312	-6.246822	1.344586
H	-1.575230	-5.833516	-0.366988
H	-1.690497	-1.624679	-1.800186

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	1.329755
F2	C25	1.334861
F3	C25	1.337437
O4	C15	1.212129
O5	C16	1.239270
O6	C18	1.295357
O6	H48	1.025205
O7	C22	1.396326
O7	C26	1.409443
O8	C27	1.397943
O8	C28	1.396785
N9	C24	1.321527
N9	C20	1.317606
C10	C12	1.527792
C10	H29	1.089820
C10	C15	1.515468
C10	C13	1.545803
C11	C12	1.526602
C11	H30	1.090281
C11	C16	1.503272
C11	C14	1.543955
C12	H32	1.092319
C12	H31	1.092228
C13	H33	1.090308
C13	H34	1.090509
C13	C14	1.542588
C14	H35	1.090266
C14	H36	1.090744
C15	C17	1.468177
C16	C17	1.445686
C17	C18	1.386071
C18	C19	1.481447
C19	C21	1.383812
C19	C20	1.399391
C20	C22	1.506814
C21	C23	1.387015
C21	H37	1.082312
C22	H39	1.093250
C22	H38	1.096855
C23	H40	1.080027
C23	C24	1.380878
C24	C25	1.508013
C26	C27	1.515690
C26	H41	1.098177
C26	H42	1.097691
C27	H44	1.100257
C27	H43	1.100651
C28	H46	1.098021
C28	H47	1.097868
C28	H45	1.089210

Total SCF energy

	Value	Units
Total Energy	-1466.63428905	Eh
Nuclear Repulsion	2830.52285744	Eh
Electronic Energy	-4297.15714650	Eh
One Electron Energy	-7639.10235059	Eh
Two Electron Energy	3341.94520409	Eh
Potential Energy	-2927.54841396	Eh
Kinetic Energy	1460.91412491	Eh
Virial Ratio	2.00391547
Dispersion correction	-0.026445633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.55613	45.28750	-2.26863
y	-25.12633	24.88792	-0.23841
z	4.25759	-4.63762	-0.38003
μ [Debye]			5.87807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63428905	Eh
Final Single Point Energy	-1466.66073469
Nuclear Repulsion	2830.52285744	Eh
Dispersion correction	-0.026445633	Eh

Report data

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