bicyclopyrone_CONF622_water

Title:	bicyclopyrone_CONF622_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376989
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_CONF622_water
F	-5.154415	-2.261378	1.049307
F	-5.136489	-1.085391	-0.751551
F	-4.234388	-3.033453	-0.736276
O	1.033902	-2.380205	0.045202
O	3.148711	1.556242	1.511276
O	0.694456	1.315496	1.891992
O	0.397925	1.277836	-1.313015
O	0.112688	4.783882	-0.642689
N	-2.392938	-0.824586	-0.619029
C	3.314587	-1.979561	-0.530523
C	4.380522	-0.053514	0.289261
C	4.451734	-1.572155	0.402064
C	3.537392	-1.074774	-1.767223
C	4.281213	0.167018	-1.239243
C	1.992042	-1.623434	0.101429
C	3.104918	0.411727	0.898977
C	1.929248	-0.316488	0.753446
C	0.698332	0.284098	1.205478
C	-0.634735	-0.310666	0.892807
C	-1.190589	-0.324563	-0.391790
C	-1.395202	-0.789343	1.944743
C	-0.458116	0.203695	-1.599108
C	-2.651496	-1.323778	1.697868
C	-3.090512	-1.325910	0.390611
C	-4.412429	-1.924710	-0.007352
C	-0.274149	2.502497	-1.097992
C	0.780271	3.569495	-0.889545
C	1.005583	5.849507	-0.416861
H	3.312037	-3.039066	-0.784599
H	5.221739	0.472737	0.739089
H	4.334924	-1.938086	1.423310
H	5.408452	-1.933141	0.021142
H	4.145999	-1.611088	-2.494580
H	2.601089	-0.820240	-2.265385
H	3.780679	1.101327	-1.494147
H	5.290939	0.222699	-1.645150
H	-1.008498	-0.770567	2.955238
H	0.160918	-0.594998	-2.018094
H	-1.195871	0.468940	-2.364776
H	-3.245323	-1.715545	2.510695
H	-0.932272	2.449241	-0.221194
H	-0.901283	2.751847	-1.963559
H	1.430813	3.301567	-0.046851
H	1.419243	3.645913	-1.779686
H	1.635835	5.676574	0.461840
H	1.662428	6.023510	-1.275710
H	0.418242	6.750596	-0.246566
H	2.222505	1.759297	1.838555

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	1.334323
F2	C25	1.335122
F3	C25	1.338783
O4	C15	1.222250
O5	C16	1.298747
O5	H48	1.003095
O6	C18	1.238991
O7	C22	1.403009
O7	C26	1.413405
O8	C28	1.408480
O8	C27	1.407601
N9	C24	1.325635
N9	C20	1.321856
C10	C13	1.548454
C10	H29	1.089547
C10	C15	1.508415
C10	C12	1.526041
C11	C16	1.488411
C11	H30	1.089464
C11	C14	1.547521
C11	C12	1.524489
C12	H32	1.091202
C12	H31	1.091097
C13	H33	1.089534
C13	H34	1.090695
C13	C14	1.540805
C14	H35	1.090158
C14	H36	1.089682
C15	C17	1.461909
C16	C17	1.390567
C17	C18	1.442287
C18	C19	1.492841
C19	C21	1.383478
C19	C20	1.399770
C20	C22	1.507710
C21	C23	1.387387
C21	H37	1.082124
C22	H39	1.095849
C22	H38	1.093921
C23	C24	1.379007
C23	H40	1.080185
C24	C25	1.504793
C26	C27	1.514509
C26	H42	1.097579
C26	H41	1.097605
C27	H43	1.097781
C27	H44	1.098397
C28	H46	1.095146
C28	H45	1.095098
C28	H47	1.089005

Solvation input


CPCM Dielectric	-0.04400157Eh
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	-1466.65639488	Eh
Nuclear Repulsion	2856.91784414	Eh
Electronic Energy	-4323.57423903	Eh
One Electron Energy	-7692.74469588	Eh
Two Electron Energy	3369.17045685	Eh
Potential Energy	-2927.48757612	Eh
Kinetic Energy	1460.83118124	Eh
Virial Ratio	2.00398760
Dispersion correction	-0.027820536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.18211	-43.39742	3.78470
y	26.87718	-26.01653	0.86065
z	-7.92446	8.28424	0.35977
μ [Debye]			9.90782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65639488	Eh
Final Single Point Energy	-1466.68421542
CPCM Dielectric	-0.04400157	Eh
Nuclear Repulsion	2856.91784414	Eh
Dispersion correction	-0.027820536	Eh

Report data

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