bicyclopyrone_CONF1476_gas

Title:	bicyclopyrone_CONF1476_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377225
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_CONF1476_gas
F	-4.761195	-2.416015	-0.972474
F	-5.046737	-2.800263	1.127623
F	-5.581470	-0.888157	0.299731
O	2.997310	1.293308	1.878659
O	0.712351	-1.387838	-1.236589
O	0.587530	0.998993	2.181709
O	-0.292801	1.915787	-0.779083
O	2.331356	3.169209	-0.626909
N	-2.852259	-0.466650	-0.360322
C	4.186913	0.272323	0.107665
C	3.075555	-1.139778	-1.394073
C	3.900071	0.144718	-1.383867
C	4.663901	-1.149147	0.480501
C	3.887729	-2.080483	-0.473812
C	2.904373	0.551255	0.821189
C	1.712205	-0.873218	-0.781129
C	1.707215	-0.003117	0.395377
C	0.518057	0.313498	1.155003
C	-0.819196	-0.286614	0.858205
C	-1.649225	0.055082	-0.214013
C	-1.311453	-1.184363	1.790277
C	-1.250970	1.029189	-1.280625
C	-2.565693	-1.748587	1.620702
C	-3.292972	-1.350872	0.517124
C	-4.680113	-1.869413	0.238934
C	0.276584	2.726369	-1.768165
C	1.174346	3.763901	-1.142973
C	3.184941	4.093382	-0.013659
H	4.917697	1.039651	0.366082
H	2.922389	-1.563269	-2.386553
H	3.378183	1.011884	-1.788604
H	4.830320	0.015153	-1.942145
H	5.738617	-1.216658	0.305906
H	4.502331	-1.382143	1.533029
H	3.248559	-2.787825	0.055214
H	4.574698	-2.675514	-1.076322
H	-0.713120	-1.455546	2.650136
H	-0.864716	0.461189	-2.138516
H	-2.150430	1.557207	-1.623248
H	-2.951042	-2.459435	2.336222
H	-0.504674	3.258559	-2.330851
H	0.841095	2.126446	-2.497524
H	1.428575	4.503194	-1.918115
H	0.619393	4.300778	-0.359978
H	3.520448	4.872167	-0.710925
H	2.711257	4.588606	0.842628
H	4.060031	3.556942	0.348668
H	2.054667	1.361943	2.251866

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	1.331487
F2	C25	1.338157
F3	C25	1.333793
O4	C15	1.295192
O4	H48	1.016155
O5	C16	1.213254
O6	C18	1.236469
O7	C22	1.398459
O7	C26	1.399831
O8	C28	1.399564
O8	C27	1.399519
N9	C20	1.319432
N9	C24	1.321358
C10	C12	1.524214
C10	C15	1.493931
C10	H29	1.090696
C10	C13	1.545025
C11	C12	1.526388
C11	C14	1.546426
C11	C16	1.518380
C11	H30	1.089872
C12	H31	1.090026
C12	H32	1.092623
C13	C14	1.542901
C13	H34	1.090049
C13	H33	1.090897
C14	H35	1.090293
C14	H36	1.090416
C15	C17	1.386301
C16	C17	1.463307
C17	C18	1.446158
C18	C19	1.495483
C19	C20	1.398340
C19	C21	1.384568
C20	C22	1.498383
C21	C23	1.385721
C21	H37	1.082081
C22	H39	1.097826
C22	H38	1.098996
C23	H40	1.079707
C23	C24	1.380216
C24	C25	1.506796
C26	H41	1.100094
C26	H42	1.100248
C26	C27	1.507751
C27	H43	1.100923
C27	H44	1.099678
C28	H47	1.088500
C28	H45	1.097839
C28	H46	1.096746

Total SCF energy

	Value	Units
Total Energy	-1466.63751369	Eh
Nuclear Repulsion	2887.42933171	Eh
Electronic Energy	-4354.06684540	Eh
One Electron Energy	-7753.73205182	Eh
Two Electron Energy	3399.66520643	Eh
Potential Energy	-2927.56463031	Eh
Kinetic Energy	1460.92711662	Eh
Virial Ratio	2.00390875
Dispersion correction	-0.028526174	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.92704	-51.25032	2.67672
y	23.36126	-22.43061	0.93065
z	-8.48925	8.32145	-0.16780
μ [Debye]			7.21580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63751369	Eh
Final Single Point Energy	-1466.66603986
Nuclear Repulsion	2887.42933171	Eh
Dispersion correction	-0.028526174	Eh

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