bicyclopyrone_CONF895_gas

Title:	bicyclopyrone_CONF895_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377162
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_CONF895_gas
F	-5.491651	-1.014287	-0.180307
F	-4.478019	-2.831338	-0.723346
F	-5.141233	-2.535025	1.303538
O	0.666239	-1.578797	-0.969032
O	3.046380	1.295988	1.897550
O	0.583149	1.305626	2.037885
O	0.028188	1.515840	-1.140758
O	1.707357	3.586593	-0.184736
N	-2.789547	-0.530949	-0.397387
C	3.045010	-1.571920	-1.005053
C	4.221241	-0.190724	0.477528
C	4.031960	-1.669173	0.154224
C	3.638906	-0.440642	-1.878960
C	4.488043	0.414277	-0.917022
C	1.686321	-1.133681	-0.489884
C	2.933206	0.352207	1.012323
C	1.712420	-0.118856	0.566810
C	0.512213	0.439460	1.164582
C	-0.835873	-0.154646	0.901735
C	-1.603790	0.027019	-0.250603
C	-1.384268	-0.914180	1.921958
C	-1.190359	0.889574	-1.405349
C	-2.625597	-1.510032	1.760902
C	-3.280152	-1.289330	0.565397
C	-4.610217	-1.918823	0.241120
C	0.211202	2.725100	-1.822389
C	1.585911	3.276352	-1.539210
C	2.907691	4.230881	0.125895
H	2.915746	-2.500848	-1.559720
H	5.022938	0.020049	1.186368
H	3.659408	-2.254090	0.996841
H	4.976125	-2.113534	-0.169032
H	4.256305	-0.867700	-2.669564
H	2.857149	0.138928	-2.371995
H	4.248844	1.476943	-0.962549
H	5.551519	0.321623	-1.142470
H	-0.835101	-1.057727	2.843569
H	-1.134633	0.268991	-2.308758
H	-1.993335	1.621302	-1.569905
H	-3.052205	-2.116122	2.546197
H	-0.551157	3.459214	-1.526493
H	0.122376	2.584928	-2.909403
H	2.350115	2.549205	-1.856255
H	1.722079	4.168849	-2.170388
H	3.015543	5.184949	-0.406930
H	2.912718	4.432583	1.195608
H	3.787601	3.617376	-0.107677
H	2.102093	1.566538	2.139339

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	1.331432
F2	C25	1.334299
F3	C25	1.338064
O4	C15	1.211725
O5	C16	1.298906
O5	H48	1.011601
O6	C18	1.232044
O7	C22	1.395376
O7	C26	1.400152
O8	C28	1.397283
O8	C27	1.394847
N9	C24	1.320147
N9	C20	1.318671
C10	C13	1.547972
C10	H29	1.089620
C10	C12	1.525599
C10	C15	1.517725
C11	C12	1.525177
C11	H30	1.090687
C11	C16	1.496601
C11	C14	1.543366
C12	H32	1.092428
C12	H31	1.091296
C13	H33	1.090236
C13	H34	1.090930
C13	C14	1.541832
C14	H36	1.091051
C14	H35	1.090205
C15	C17	1.465317
C16	C17	1.382281
C17	C18	1.452427
C18	C19	1.496458
C19	C20	1.396632
C19	C21	1.385093
C20	C22	1.499455
C21	C23	1.386318
C21	H37	1.082385
C22	H39	1.098761
C22	H38	1.097441
C23	C24	1.380719
C23	H40	1.079828
C24	C25	1.506814
C26	H41	1.098940
C26	H42	1.099608
C26	C27	1.507944
C27	H44	1.101580
C27	H43	1.101484
C28	H47	1.097810
C28	H46	1.088575
C28	H45	1.098080

Total SCF energy

	Value	Units
Total Energy	-1466.63248106	Eh
Nuclear Repulsion	2895.88713631	Eh
Electronic Energy	-4362.51961737	Eh
One Electron Energy	-7770.60533264	Eh
Two Electron Energy	3408.08571527	Eh
Potential Energy	-2927.56008627	Eh
Kinetic Energy	1460.92760521	Eh
Virial Ratio	2.00390497
Dispersion correction	-0.028835917	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.49220	-50.74398	2.74822
y	24.93842	-24.17752	0.76090
z	-11.00036	10.72049	-0.27987
μ [Debye]			7.28304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63248106	Eh
Final Single Point Energy	-1466.66131698
Nuclear Repulsion	2895.88713631	Eh
Dispersion correction	-0.028835917	Eh

Report data

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