bicyclopyrone_CONF1177_gas

Title:	bicyclopyrone_CONF1177_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377247
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_CONF1177_gas
F	4.996836	3.063812	0.955189
F	5.518265	1.275626	-0.128161
F	4.505872	2.883259	-1.132282
O	-0.830268	1.865610	-0.812233
O	-2.797679	-1.403729	1.933158
O	-0.368525	-1.175773	2.010558
O	0.395378	-1.716484	-0.995121
O	-1.923007	-3.258023	-0.367990
N	2.737852	0.821321	-0.575503
C	-3.185119	1.532277	-0.879042
C	-4.171816	-0.138651	0.455100
C	-4.188030	1.376242	0.260426
C	-3.618220	0.425769	-1.865833
C	-4.257752	-0.673165	-0.992191
C	-1.779582	1.237478	-0.391726
C	-2.850772	-0.533229	1.055164
C	-1.663119	0.141852	0.575580
C	-0.442158	-0.262077	1.100731
C	0.863218	0.382017	0.813824
C	1.577805	0.229439	-0.379744
C	1.433213	1.145201	1.816910
C	1.068982	-0.606544	-1.515142
C	2.647805	1.779392	1.599017
C	3.250419	1.589030	0.372190
C	4.577137	2.210803	0.013616
C	-0.355851	-2.415839	-1.945459
C	-0.961062	-3.640046	-1.306722
C	-2.439423	-4.335452	0.361312
H	-3.183831	2.520911	-1.337894
H	-4.971026	-0.520375	1.090682
H	-3.920934	1.936065	1.159323
H	-5.180624	1.710780	-0.050643
H	-4.342170	0.834387	-2.571941
H	-2.781805	0.056038	-2.461129
H	-3.764445	-1.638086	-1.099402
H	-5.306385	-0.818960	-1.254547
H	0.924179	1.267128	2.764148
H	0.407237	0.014100	-2.136562
H	1.920172	-0.899881	-2.141880
H	3.094119	2.390503	2.369446
H	0.275100	-2.744117	-2.784489
H	-1.147292	-1.779777	-2.371013
H	-1.402630	-4.262373	-2.100401
H	-0.163715	-4.236995	-0.840364
H	-3.170829	-3.941057	1.063337
H	-2.933520	-5.074226	-0.283474
H	-1.658672	-4.855282	0.930433
H	-1.326495	-1.494335	2.174645

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	1.338033
F2	C25	1.334308
F3	C25	1.330548
O4	C15	1.213496
O5	C16	1.237523
O6	C18	1.291529
O6	H48	1.022797
O7	C26	1.398780
O7	C22	1.398618
O8	C28	1.399793
O8	C27	1.397318
N9	C24	1.322960
N9	C20	1.316949
C10	C15	1.516548
C10	H29	1.089928
C10	C13	1.544569
C10	C12	1.525964
C11	H30	1.090144
C11	C12	1.527436
C11	C16	1.503638
C11	C14	1.545232
C12	H32	1.092668
C12	H31	1.092135
C13	H33	1.090716
C13	H34	1.091178
C13	C14	1.542695
C14	H36	1.090742
C14	H35	1.088999
C15	C17	1.466165
C16	C17	1.447845
C17	C18	1.389132
C18	C19	1.483637
C19	C21	1.383302
C19	C20	1.399471
C20	C22	1.498965
C21	C23	1.387411
C21	H37	1.082239
C22	H38	1.099667
C22	H39	1.096983
C23	C24	1.380031
C23	H40	1.079914
C24	C25	1.508429
C26	H42	1.100931
C26	C27	1.507630
C26	H41	1.099926
C27	H44	1.099818
C27	H43	1.100999
C28	H47	1.097130
C28	H45	1.087815
C28	H46	1.098029

Total SCF energy

	Value	Units
Total Energy	-1466.63627650	Eh
Nuclear Repulsion	2897.35665165	Eh
Electronic Energy	-4363.99292815	Eh
One Electron Energy	-7773.39155079	Eh
Two Electron Energy	3409.39862264	Eh
Potential Energy	-2927.54894650	Eh
Kinetic Energy	1460.91267001	Eh
Virial Ratio	2.00391783
Dispersion correction	-0.029092162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.12626	48.99046	-2.13580
y	-28.15564	27.18849	-0.96714
z	-8.73322	8.65446	-0.07876
μ [Debye]			5.96279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.6362765	Eh
Final Single Point Energy	-1466.66536866
Nuclear Repulsion	2897.35665165	Eh
Dispersion correction	-0.029092162	Eh

Report data

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