bicyclopyrone_CONF678_gas

Title:	bicyclopyrone_CONF678_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377185
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_CONF678_gas
F	-4.820919	-2.895992	0.321485
F	-5.398979	-1.218113	1.538226
F	-5.135912	-0.966376	-0.581199
O	0.780112	-1.411123	-1.115099
O	3.262108	0.861988	2.172309
O	0.833834	0.736484	2.475362
O	-0.246122	2.317786	0.173113
O	1.282958	2.605557	-3.035686
N	-2.927219	0.054575	0.632731
C	3.151813	-1.334977	-1.272140
C	4.371885	-0.177791	0.359452
C	4.236439	-1.579267	-0.228910
C	3.642323	-0.050608	-1.975340
C	4.447604	0.713330	-0.903461
C	1.818297	-1.057610	-0.599865
C	3.119237	0.138241	1.109635
C	1.881029	-0.303282	0.660734
C	0.719771	0.060884	1.447628
C	-0.648463	-0.421136	1.106229
C	-1.687990	0.469470	0.829940
C	-0.946165	-1.770537	1.182492
C	-1.470505	1.961023	0.741052
C	-2.248247	-2.198537	0.991767
C	-3.200568	-1.234284	0.715825
C	-4.650679	-1.580833	0.493211
C	-0.171336	2.149207	-1.223842
C	1.083019	2.870298	-1.675716
C	2.367865	3.302591	-3.573413
H	3.010037	-2.158879	-1.971270
H	5.229124	-0.041625	1.019416
H	3.975237	-2.336978	0.511895
H	5.171200	-1.885525	-0.703730
H	4.284865	-0.325712	-2.812602
H	2.819495	0.529567	-2.393557
H	4.070655	1.720145	-0.720507
H	5.492557	0.821019	-1.196422
H	-0.167836	-2.491437	1.395646
H	-2.320171	2.389117	0.194805
H	-1.483409	2.384220	1.748692
H	-2.495385	-3.248229	1.047106
H	-1.051527	2.579035	-1.720880
H	-0.124687	1.090494	-1.506278
H	0.977632	3.949095	-1.488301
H	1.937067	2.525447	-1.072266
H	2.452235	3.032550	-4.625273
H	2.237478	4.390373	-3.505542
H	3.314899	3.049529	-3.076761
H	2.327349	1.007671	2.543295

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	1.337204
F2	C25	1.335506
F3	C25	1.329423
O4	C15	1.211720
O5	C16	1.293637
O5	H48	1.016183
O6	C18	1.235185
O7	C22	1.396047
O7	C26	1.409076
O8	C28	1.397151
O8	C27	1.399851
N9	C24	1.320145
N9	C20	1.321635
C10	C15	1.518931
C10	C13	1.544245
C10	H29	1.089815
C10	C12	1.524605
C11	C16	1.493914
C11	C12	1.525992
C11	H30	1.090391
C11	C14	1.547507
C12	H31	1.091396
C12	H32	1.092257
C13	H33	1.090665
C13	H34	1.090208
C13	C14	1.543050
C14	H36	1.090573
C14	H35	1.090522
C15	C17	1.470393
C16	C17	1.389105
C17	C18	1.449255
C18	C19	1.490289
C19	C21	1.383953
C19	C20	1.396471
C20	C22	1.509944
C21	C23	1.383827
C21	H37	1.082094
C22	H39	1.092978
C22	H38	1.097079
C23	H40	1.079812
C23	C24	1.383056
C24	C25	1.507473
C26	H42	1.096731
C26	H41	1.098424
C26	C27	1.515773
C27	H43	1.100015
C27	H44	1.101123
C28	H45	1.089243
C28	H46	1.097669
C28	H47	1.098898

Total SCF energy

	Value	Units
Total Energy	-1466.63471715	Eh
Nuclear Repulsion	2867.29605843	Eh
Electronic Energy	-4333.93077558	Eh
One Electron Energy	-7712.67170048	Eh
Two Electron Energy	3378.74092490	Eh
Potential Energy	-2927.55078439	Eh
Kinetic Energy	1460.91606724	Eh
Virial Ratio	2.00391443
Dispersion correction	-0.028626509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.83388	-48.98077	2.85310
y	20.60863	-20.61130	-0.00267
z	-18.51496	18.22123	-0.29373
μ [Debye]			7.29034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63471715	Eh
Final Single Point Energy	-1466.66334366
Nuclear Repulsion	2867.29605843	Eh
Dispersion correction	-0.028626509	Eh

Report data

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