bicyclopyrone_CONF502_gas

Title:	bicyclopyrone_CONF502_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377204
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_CONF502_gas
F	-4.883133	-1.627306	-1.173010
F	-4.292161	-2.117844	0.839036
F	-4.996467	-0.139326	0.378361
O	1.067078	-2.156456	0.130003
O	3.678301	1.557574	-1.091124
O	1.259511	1.623118	-1.579250
O	0.751035	1.435895	1.619897
O	-1.901242	2.726928	1.033354
N	-2.155729	-0.385999	0.686395
C	3.413445	-2.167921	0.550726
C	4.687375	-0.276937	0.009970
C	4.277616	-1.105265	1.223720
C	4.261850	-2.581507	-0.675483
C	5.141676	-1.355813	-0.997712
C	2.110222	-1.541501	0.087711
C	3.473999	0.405598	-0.530895
C	2.222978	-0.182184	-0.452948
C	1.090863	0.584545	-0.929107
C	-0.311622	0.128875	-0.715436
C	-0.916351	0.036572	0.543642
C	-1.076134	-0.164040	-1.830039
C	-0.195334	0.414769	1.810737
C	-2.381633	-0.603927	-1.673957
C	-2.859536	-0.713030	-0.382950
C	-4.265766	-1.159920	-0.082022
C	0.321511	2.752643	1.877403
C	-0.650684	3.332785	0.871522
C	-2.782827	2.962787	-0.026542
H	3.171231	-3.016878	1.189687
H	5.460754	0.466640	0.205802
H	3.745848	-0.524965	1.980170
H	5.154341	-1.552672	1.697289
H	4.878707	-3.442365	-0.416663
H	3.641303	-2.888035	-1.517715
H	5.053340	-1.023681	-2.032078
H	6.196861	-1.573093	-0.827451
H	-0.651286	-0.070162	-2.820827
H	-0.944522	0.672319	2.565354
H	0.342950	-0.464082	2.178921
H	-2.987372	-0.851313	-2.533120
H	1.226326	3.364179	1.870166
H	-0.114625	2.826529	2.882976
H	-0.711724	4.419445	1.043610
H	-0.264475	3.194405	-0.146881
H	-3.693988	2.400411	0.169078
H	-3.042772	4.024904	-0.122612
H	-2.367855	2.628565	-0.985968
H	2.783527	1.859059	-1.448452

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	1.337851
F2	C25	1.329159
F3	C25	1.336970
O4	C15	1.211655
O5	H48	1.009553
O5	C16	1.297168
O6	C18	1.236835
O7	C22	1.405252
O7	C26	1.408767
O8	C27	1.398981
O8	C28	1.398643
N9	C24	1.321284
N9	C20	1.317195
C10	C15	1.518280
C10	C12	1.526090
C10	H29	1.089801
C10	C13	1.547396
C11	H30	1.090583
C11	C16	1.493543
C11	C14	1.544599
C11	C12	1.525522
C12	H32	1.092285
C12	H31	1.091669
C13	H33	1.090219
C13	H34	1.090134
C13	C14	1.542806
C14	H35	1.089967
C14	H36	1.090695
C15	C17	1.467232
C16	C17	1.384419
C17	C18	1.447855
C18	C19	1.490052
C19	C21	1.382974
C19	C20	1.399819
C20	C22	1.506130
C21	H37	1.082114
C21	C23	1.386431
C22	H39	1.094389
C22	H38	1.094103
C23	C24	1.380939
C23	H40	1.079945
C24	C25	1.505905
C26	C27	1.514439
C26	H42	1.098568
C26	H41	1.092117
C27	H43	1.101894
C27	H44	1.097930
C28	H47	1.097454
C28	H46	1.097676
C28	H45	1.088461

Total SCF energy

	Value	Units
Total Energy	-1466.63409929	Eh
Nuclear Repulsion	2920.70461665	Eh
Electronic Energy	-4387.33871593	Eh
One Electron Energy	-7820.24671196	Eh
Two Electron Energy	3432.90799603	Eh
Potential Energy	-2927.57296678	Eh
Kinetic Energy	1460.93886750	Eh
Virial Ratio	2.00389834
Dispersion correction	-0.029763850	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.71754	-36.41939	2.29815
y	13.49694	-12.96242	0.53452
z	2.74078	-3.18215	-0.44137
μ [Debye]			6.10138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63409929	Eh
Final Single Point Energy	-1466.66386314
Nuclear Repulsion	2920.70461665	Eh
Dispersion correction	-0.029763850	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License