bicyclopyrone_CONF503_gas

Title:	bicyclopyrone_CONF503_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377203
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_CONF503_gas
F	-4.349534	-2.035652	-0.880585
F	-5.000448	-1.468245	1.093850
F	-4.949445	-0.009709	-0.488643
O	1.056682	-2.218536	-0.237657
O	3.697303	1.221192	1.577854
O	1.261396	1.376538	1.852527
O	0.841520	1.463494	-1.352310
O	-1.819691	2.785906	-0.770150
N	-2.147243	-0.315930	-0.635185
C	3.405232	-2.188667	-0.648297
C	4.722953	-0.525636	0.355245
C	4.521973	-2.037541	0.381617
C	3.871217	-1.274170	-1.806999
C	4.803600	-0.230420	-1.158990
C	2.111004	-1.644832	-0.075368
C	3.498608	0.133733	0.901952
C	2.233476	-0.377318	0.655050
C	1.098999	0.384987	1.128777
C	-0.308984	-0.013590	0.836882
C	-0.893457	0.036102	-0.434720
C	-1.106430	-0.381285	1.905615
C	-0.131762	0.494641	-1.650200
C	-2.427250	-0.742996	1.689539
C	-2.887550	-0.704375	0.388101
C	-4.305413	-1.061904	0.025147
C	0.450440	2.810783	-1.487584
C	-0.557731	3.312646	-0.473978
C	-2.747713	2.933296	0.266167
H	3.233706	-3.216091	-0.967768
H	5.599268	-0.174948	0.901233
H	4.263614	-2.426400	1.368184
H	5.430388	-2.546039	0.050963
H	4.405187	-1.866184	-2.550562
H	3.030765	-0.808782	-2.323321
H	4.525578	0.795235	-1.400505
H	5.835315	-0.365713	-1.486546
H	-0.698470	-0.401879	2.907785
H	0.388860	-0.367436	-2.078138
H	-0.853631	0.838641	-2.396780
H	-3.059129	-1.039034	2.513511
H	0.065762	3.000517	-2.499066
H	1.366710	3.394197	-1.374228
H	-0.235376	3.045033	0.541215
H	-0.568511	4.413500	-0.523031
H	-3.672323	2.451092	-0.045379
H	-2.404796	2.457697	1.194119
H	-2.961444	3.987356	0.486520
H	2.780518	1.546898	1.860078

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	1.330595
F2	C25	1.338026
F3	C25	1.336365
O4	C15	1.211226
O5	H48	1.013030
O5	C16	1.295720
O6	C18	1.238289
O7	C26	1.409408
O7	C22	1.405238
O8	C27	1.399184
O8	C28	1.398893
N9	C20	1.317608
N9	C24	1.321385
C10	C13	1.547914
C10	H29	1.089533
C10	C12	1.526654
C10	C15	1.516255
C11	C12	1.525433
C11	H30	1.090419
C11	C14	1.544851
C11	C16	1.494214
C12	H32	1.092300
C12	H31	1.091456
C13	H33	1.090179
C13	H34	1.090658
C13	C14	1.542293
C14	H35	1.089768
C14	H36	1.090886
C15	C17	1.468026
C16	C17	1.386612
C17	C18	1.446570
C18	C19	1.492140
C19	C20	1.400375
C19	C21	1.383224
C20	C22	1.505931
C21	C23	1.386394
C21	H37	1.082220
C22	H39	1.093989
C22	H38	1.094237
C23	H40	1.079740
C23	C24	1.380981
C24	C25	1.506618
C26	H42	1.092141
C26	C27	1.515148
C26	H41	1.098668
C27	H43	1.098247
C27	H44	1.101999
C28	H46	1.097671
C28	H47	1.097852
C28	H45	1.088341

Total SCF energy

	Value	Units
Total Energy	-1466.63423932	Eh
Nuclear Repulsion	2930.48022113	Eh
Electronic Energy	-4397.11446045	Eh
One Electron Energy	-7839.72051063	Eh
Two Electron Energy	3442.60605017	Eh
Potential Energy	-2927.55696754	Eh
Kinetic Energy	1460.92272822	Eh
Virial Ratio	2.00390952
Dispersion correction	-0.030245086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.55239	-36.26278	2.28961
y	15.14237	-14.64170	0.50068
z	-5.46423	5.88115	0.41692
μ [Debye]			6.05078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63423932	Eh
Final Single Point Energy	-1466.66448441
Nuclear Repulsion	2930.48022113	Eh
Dispersion correction	-0.030245086	Eh

Report data

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