bicyclopyrone_CONF87_water

Title:	bicyclopyrone_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376944
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_CONF87_water
F	5.043588	2.734217	1.040577
F	5.460153	0.808795	0.179130
F	4.666571	2.381945	-1.048461
O	-0.975854	2.178050	-0.450220
O	-2.994845	-1.392140	1.834468
O	-0.578090	-1.103648	2.079330
O	-0.174857	-1.457757	-1.133629
O	-1.628062	-3.813514	-1.475825
N	2.606879	0.687956	-0.481429
C	-3.248626	1.622594	-0.917485
C	-4.271677	-0.164413	0.235017
C	-4.387737	1.346751	0.060672
C	-3.421717	0.502164	-1.969168
C	-4.077943	-0.671283	-1.215227
C	-1.920042	1.433841	-0.230698
C	-3.021650	-0.473047	0.998262
C	-1.835182	0.294472	0.682878
C	-0.631414	-0.140500	1.210268
C	0.706934	0.420522	0.914346
C	1.384214	0.220465	-0.295317
C	1.354893	1.101490	1.931359
C	0.766629	-0.480058	-1.479180
C	2.628887	1.603854	1.719667
C	3.202074	1.367220	0.487778
C	4.596529	1.831447	0.164546
C	0.385643	-2.716327	-0.812564
C	-0.720259	-3.656516	-0.409154
C	-2.744256	-4.591175	-1.109800
H	-3.281175	2.617871	-1.359981
H	-5.124872	-0.625467	0.732251
H	-4.304529	1.900087	0.998155
H	-5.346974	1.600719	-0.393631
H	-4.072235	0.864414	-2.764866
H	-2.476567	0.221947	-2.436248
H	-3.478497	-1.582041	-1.261280
H	-5.053967	-0.912569	-1.635736
H	0.864231	1.261929	2.882536
H	0.248587	0.267818	-2.087214
H	1.569635	-0.889960	-2.101560
H	3.139023	2.147763	2.500933
H	1.094952	-2.643348	0.020626
H	0.936763	-3.115269	-1.673607
H	-0.265781	-4.615946	-0.127822
H	-1.235712	-3.274980	0.481617
H	-3.415606	-4.643275	-1.965936
H	-2.459377	-5.612291	-0.831441
H	-3.290489	-4.151173	-0.267124
H	-1.536846	-1.426432	2.214827

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	1.335023
F2	C25	1.338610
F3	C25	1.333919
O4	C15	1.222100
O5	C16	1.242856
O6	C18	1.298371
O6	H48	1.020667
O7	C22	1.400606
O7	C26	1.414652
O8	C28	1.408765
O8	C27	1.409447
N9	C24	1.324771
N9	C20	1.322156
C10	H29	1.089696
C10	C13	1.546403
C10	C15	1.507461
C10	C12	1.526583
C11	C16	1.496785
C11	C12	1.525609
C11	H30	1.089841
C11	C14	1.548437
C12	H32	1.091342
C12	H31	1.091778
C13	H33	1.089740
C13	H34	1.090868
C13	C14	1.541440
C14	H36	1.089803
C14	H35	1.091300
C15	C17	1.462868
C16	C17	1.447846
C17	C18	1.384340
C18	C19	1.481044
C19	C21	1.384877
C19	C20	1.400720
C20	C22	1.507871
C21	C23	1.385729
C21	H37	1.082233
C22	H38	1.094254
C22	H39	1.095534
C23	H40	1.080024
C23	C24	1.379163
C24	C25	1.504822
C26	C27	1.506557
C26	H42	1.097398
C26	H41	1.096654
C27	H43	1.098273
C27	H44	1.097604
C28	H46	1.096046
C28	H45	1.089217
C28	H47	1.096392

Solvation input


CPCM Dielectric	-0.04410555Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1466.65596724	Eh
Nuclear Repulsion	2885.22106945	Eh
Electronic Energy	-4351.87703668	Eh
One Electron Energy	-7749.47722148	Eh
Two Electron Energy	3397.60018480	Eh
Potential Energy	-2927.48911860	Eh
Kinetic Energy	1460.83315137	Eh
Virial Ratio	2.00398596
Dispersion correction	-0.029049478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.39098	47.03050	-2.36048
y	-26.62783	25.62763	-1.00020
z	-8.68809	9.76822	1.08013
μ [Debye]			7.07103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65596724	Eh
Final Single Point Energy	-1466.68501671
CPCM Dielectric	-0.04410555	Eh
Nuclear Repulsion	2885.22106945	Eh
Dispersion correction	-0.029049478	Eh

Report data

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