bicyclopyrone_CONF64_water

Title:	bicyclopyrone_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376983
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_CONF64_water
F	5.495652	0.965702	0.008310
F	4.571171	2.539208	-1.120497
F	5.025217	2.836571	0.963035
O	-0.793417	1.942333	-0.758763
O	-2.990424	-1.271112	1.873060
O	-0.558001	-1.123928	2.064542
O	0.318971	-1.907296	-0.818110
O	-1.977828	-3.426148	-0.123335
N	2.717139	0.588105	-0.484063
C	-3.129660	1.572849	-1.049524
C	-4.250928	-0.000478	0.299833
C	-4.209893	1.499784	0.026657
C	-3.501451	0.407355	-1.996716
C	-4.267359	-0.604257	-1.122621
C	-1.780236	1.299392	-0.434803
C	-2.980403	-0.408194	0.979637
C	-1.743390	0.216660	0.551752
C	-0.563797	-0.221483	1.134211
C	0.780014	0.342114	0.862672
C	1.521143	0.063895	-0.291626
C	1.341789	1.155589	1.830196
C	0.993350	-0.814174	-1.385282
C	2.594621	1.712696	1.614833
C	3.227624	1.401232	0.430644
C	4.585168	1.943284	0.075147
C	-0.457745	-2.610855	-1.765261
C	-1.062772	-3.824809	-1.115840
C	-2.490084	-4.514798	0.606288
H	-3.090313	2.531150	-1.566634
H	-5.099059	-0.324514	0.902451
H	-3.988863	2.100026	0.911364
H	-5.168239	1.834851	-0.373586
H	-4.136303	0.789603	-2.795582
H	-2.625127	-0.033030	-2.475568
H	-3.836543	-1.604636	-1.156190
H	-5.303929	-0.694063	-1.446949
H	0.801479	1.380633	2.740603
H	0.321853	-0.222633	-2.023756
H	1.825723	-1.140169	-2.018779
H	3.036756	2.359945	2.358057
H	0.162209	-2.945975	-2.605915
H	-1.240867	-1.961053	-2.180876
H	-1.557827	-4.420062	-1.894237
H	-0.270295	-4.454029	-0.687900
H	-3.212316	-4.130451	1.325132
H	-2.999081	-5.239212	-0.039650
H	-1.703008	-5.044890	1.154247
H	-1.531468	-1.394299	2.214128

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	1.337578
F2	C25	1.335996
F3	C25	1.334148
O4	C15	1.221530
O5	C16	1.242148
O6	C18	1.296131
O6	H48	1.021330
O7	C26	1.412579
O7	C22	1.404061
O8	C28	1.407094
O8	C27	1.407595
N9	C24	1.326069
N9	C20	1.319937
C10	C15	1.507848
C10	H29	1.089629
C10	C13	1.547184
C10	C12	1.526567
C11	H30	1.089713
C11	C12	1.525482
C11	C14	1.545378
C11	C16	1.497531
C12	H31	1.091719
C12	H32	1.091280
C13	H33	1.089650
C13	H34	1.091413
C13	C14	1.540784
C14	H36	1.089831
C14	H35	1.089719
C15	C17	1.465250
C16	C17	1.450424
C17	C18	1.386603
C18	C19	1.482297
C19	C21	1.383270
C19	C20	1.399672
C20	C22	1.498551
C21	C23	1.387926
C21	H37	1.082322
C22	H38	1.099308
C22	H39	1.095644
C23	C24	1.378407
C23	H40	1.080184
C24	C25	1.504368
C26	H42	1.099208
C26	C27	1.503825
C26	H41	1.096972
C27	H44	1.098667
C27	H43	1.097865
C28	H47	1.095785
C28	H45	1.089072
C28	H46	1.095942

Solvation input


CPCM Dielectric	-0.04573159Eh
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	-1466.65704708	Eh
Nuclear Repulsion	2887.86650430	Eh
Electronic Energy	-4354.52355137	Eh
One Electron Energy	-7755.82081731	Eh
Two Electron Energy	3401.29726593	Eh
Potential Energy	-2927.50402907	Eh
Kinetic Energy	1460.84698199	Eh
Virial Ratio	2.00397719
Dispersion correction	-0.028657347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.38172	48.36876	-3.01296
y	-27.04085	26.09387	-0.94698
z	-9.19306	8.90833	-0.28472
μ [Debye]			8.06025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65704708	Eh
Final Single Point Energy	-1466.68570442
CPCM Dielectric	-0.04573159	Eh
Nuclear Repulsion	2887.8665043	Eh
Dispersion correction	-0.028657347	Eh

Report data

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