bicyclopyrone_CONF537_gas

Title:	bicyclopyrone_CONF537_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377198
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_CONF537_gas
F	-5.164781	-2.274469	1.188734
F	-5.310218	-0.827309	-0.400082
F	-4.461851	-2.766070	-0.787634
O	0.984243	-2.152532	-0.425605
O	3.129232	1.450274	1.705357
O	0.674493	1.327959	1.830654
O	0.387610	1.093247	-1.509180
O	0.863591	4.619912	-0.882424
N	-2.512229	-0.781569	-0.592505
C	3.327021	-1.823831	-0.727732
C	4.401911	-0.105257	0.456171
C	4.378708	-1.627104	0.361560
C	3.719951	-0.769788	-1.792433
C	4.503497	0.315907	-1.027365
C	1.960514	-1.481975	-0.171315
C	3.088066	0.372666	0.981643
C	1.905999	-0.271612	0.657463
C	0.667848	0.320977	1.108593
C	-0.674414	-0.267197	0.819617
C	-1.293312	-0.304667	-0.435469
C	-1.401601	-0.713374	1.910928
C	-0.643094	0.171312	-1.708438
C	-2.672243	-1.238352	1.734559
C	-3.173047	-1.253873	0.448867
C	-4.539736	-1.787046	0.111467
C	-0.053954	2.412908	-1.282147
C	1.183286	3.296278	-1.202075
C	0.699329	4.853196	0.490134
H	3.290832	-2.834998	-1.132067
H	5.209245	0.300208	1.066741
H	4.129065	-2.118281	1.303861
H	5.351974	-2.003445	0.038892
H	4.343387	-1.234634	-2.556315
H	2.847555	-0.361604	-2.303556
H	4.120508	1.321223	-1.204284
H	5.555075	0.323073	-1.317361
H	-0.971713	-0.668635	2.902986
H	-0.215428	-0.695639	-2.217732
H	-1.430600	0.568744	-2.360808
H	-3.239231	-1.606742	2.576516
H	-0.642017	2.482954	-0.357407
H	-0.701841	2.752478	-2.101142
H	1.892950	2.867975	-0.479331
H	1.681579	3.306699	-2.174652
H	0.470621	5.910340	0.617739
H	-0.115496	4.272096	0.936248
H	1.613314	4.629117	1.054884
H	2.171136	1.662979	1.946804

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	1.337448
F2	C25	1.332824
F3	C25	1.331517
O4	C15	1.211369
O5	C16	1.298728
O5	H48	1.010687
O6	C18	1.239124
O7	C22	1.397147
O7	C26	1.409974
O8	C27	1.398710
O8	C28	1.401898
N9	C24	1.320684
N9	C20	1.318277
C10	C13	1.548867
C10	H29	1.089612
C10	C15	1.514532
C10	C12	1.526861
C11	C16	1.493559
C11	H30	1.090406
C11	C14	1.545502
C11	C12	1.524962
C12	H31	1.091562
C12	H32	1.092243
C13	H33	1.090078
C13	H34	1.090383
C13	C14	1.542079
C14	H35	1.090248
C14	H36	1.090855
C15	C17	1.467932
C16	C17	1.384727
C17	C18	1.444887
C18	C19	1.493694
C19	C21	1.385220
C19	C20	1.399886
C20	C22	1.506582
C21	C23	1.386088
C21	H37	1.082120
C22	H39	1.097135
C22	H38	1.092649
C23	C24	1.379873
C23	H40	1.079851
C24	C25	1.505308
C26	H41	1.098120
C26	H42	1.098098
C26	C27	1.522339
C27	H43	1.099739
C27	H44	1.092845
C28	H45	1.089102
C28	H46	1.095735
C28	H47	1.097507

Total SCF energy

	Value	Units
Total Energy	-1466.63392547	Eh
Nuclear Repulsion	2880.27709142	Eh
Electronic Energy	-4346.91101689	Eh
One Electron Energy	-7738.48007627	Eh
Two Electron Energy	3391.56905938	Eh
Potential Energy	-2927.56183222	Eh
Kinetic Energy	1460.92790675	Eh
Virial Ratio	2.00390575
Dispersion correction	-0.029062939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.16652	-44.88628	2.28024
y	23.26517	-23.10941	0.15576
z	-5.64806	6.24959	0.60153
μ [Debye]			6.00724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63392547	Eh
Final Single Point Energy	-1466.66298841
Nuclear Repulsion	2880.27709142	Eh
Dispersion correction	-0.029062939	Eh

Report data

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