bicyclopyrone_CONF1419_water

Title:	bicyclopyrone_CONF1419_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377032
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_CONF1419_water
F	-5.029029	-2.674545	-0.952118
F	-4.609483	-2.385405	1.138984
F	-5.491075	-0.798410	-0.005780
O	3.056772	1.449657	-1.792096
O	0.931824	-2.100520	0.441446
O	0.584432	1.288237	-1.935679
O	0.278206	1.312088	1.427357
O	1.987317	3.527561	0.574390
N	-2.584416	-0.690206	0.615205
C	4.323192	0.004428	-0.413708
C	3.255730	-1.698221	0.799750
C	4.331565	-1.512418	-0.267141
C	4.363871	0.482251	1.056687
C	3.603561	-0.605007	1.840130
C	3.018414	0.426974	-0.993750
C	1.903497	-1.399536	0.201104
C	1.832181	-0.218163	-0.656755
C	0.592385	0.331127	-1.146953
C	-0.745317	-0.252244	-0.822374
C	-1.371504	-0.195673	0.427377
C	-1.447479	-0.808689	-1.880182
C	-0.724146	0.364224	1.665921
C	-2.708244	-1.345449	-1.670535
C	-3.221305	-1.264885	-0.392544
C	-4.590795	-1.789129	-0.053472
C	-0.183686	2.645978	1.302995
C	0.971515	3.587621	1.552068
C	1.725578	4.333387	-0.553595
H	5.141621	0.405420	-1.010978
H	3.236565	-2.697066	1.234445
H	4.123256	-2.041616	-1.198445
H	5.301748	-1.848350	0.102200
H	5.406258	0.535952	1.370349
H	3.938847	1.477638	1.184540
H	2.716458	-0.214483	2.340183
H	4.235917	-1.038246	2.614361
H	-1.006813	-0.850210	-2.867889
H	-1.510532	0.764607	2.315396
H	-0.265153	-0.465524	2.211398
H	-3.251824	-1.797159	-2.487562
H	-0.952849	2.855407	2.056130
H	-0.641683	2.817409	0.320765
H	0.572885	4.605720	1.641716
H	1.432538	3.338044	2.511345
H	0.830672	4.025289	-1.102459
H	1.600705	5.385099	-0.272135
H	2.580251	4.261618	-1.224666
H	2.110331	1.649526	-2.066999

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	1.335506
F2	C25	1.333359
F3	C25	1.339516
O4	C15	1.297963
O4	H48	1.005619
O5	C16	1.222003
O6	C18	1.240247
O7	C26	1.417065
O7	C22	1.400024
O8	C27	1.411140
O8	C28	1.410749
N9	C24	1.323420
N9	C20	1.323253
C10	H29	1.089657
C10	C12	1.523934
C10	C15	1.489107
C10	C13	1.546619
C11	C16	1.508683
C11	C14	1.548707
C11	H30	1.089504
C11	C12	1.526499
C12	H32	1.091109
C12	H31	1.091224
C13	H34	1.089856
C13	H33	1.089880
C13	C14	1.540774
C14	H36	1.089497
C14	H35	1.090648
C15	C17	1.391731
C16	C17	1.461728
C17	C18	1.441911
C18	C19	1.495032
C19	C20	1.398995
C19	C21	1.386225
C20	C22	1.505506
C21	C23	1.386215
C21	H37	1.082347
C22	H38	1.095686
C22	H39	1.093939
C23	H40	1.080303
C23	C24	1.379487
C24	C25	1.505093
C26	C27	1.511032
C26	H41	1.096670
C26	H42	1.097235
C27	H44	1.093180
C27	H43	1.097027
C28	H46	1.095861
C28	H47	1.089015
C28	H45	1.094090

Solvation input


CPCM Dielectric	-0.04296670Eh
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	-1466.65596065	Eh
Nuclear Repulsion	2896.70334871	Eh
Electronic Energy	-4363.35930936	Eh
One Electron Energy	-7773.46987025	Eh
Two Electron Energy	3410.11056089	Eh
Potential Energy	-2927.48840773	Eh
Kinetic Energy	1460.83244708	Eh
Virial Ratio	2.00398643
Dispersion correction	-0.029328982	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.46411	-44.92932	2.53479
y	25.32321	-23.95708	1.36613
z	7.04704	-7.57093	-0.52389
μ [Debye]			7.43925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65596065	Eh
Final Single Point Energy	-1466.68528963
CPCM Dielectric	-0.0429667	Eh
Nuclear Repulsion	2896.70334871	Eh
Dispersion correction	-0.029328982	Eh

Report data

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