bicyclopyrone_CONF678_water

Title:	bicyclopyrone_CONF678_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376978
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_CONF678_water
F	-4.787546	-2.979105	0.372617
F	-5.359532	-1.344200	1.647768
F	-5.196028	-1.044416	-0.472808
O	0.749628	-1.303808	-1.187578
O	3.264430	0.885893	2.133843
O	0.806629	0.796184	2.423546
O	-0.310469	2.361286	0.162680
O	1.295469	2.679060	-3.022125
N	-2.952957	0.013151	0.611280
C	3.123528	-1.333446	-1.291882
C	4.360268	-0.192132	0.336755
C	4.191425	-1.594834	-0.237666
C	3.656164	-0.069537	-2.004977
C	4.461307	0.688955	-0.932926
C	1.800196	-0.999439	-0.641933
C	3.114010	0.158849	1.071499
C	1.862024	-0.254549	0.616492
C	0.703923	0.107531	1.398030
C	-0.660110	-0.400379	1.072675
C	-1.719067	0.463252	0.782696
C	-0.926200	-1.753868	1.199660
C	-1.550282	1.958727	0.679217
C	-2.221392	-2.216182	1.037003
C	-3.194087	-1.281045	0.739628
C	-4.638123	-1.667588	0.566264
C	-0.195223	2.222711	-1.239721
C	1.105549	2.886649	-1.642068
C	2.465723	3.304187	-3.496856
H	2.969299	-2.162025	-1.982809
H	5.218415	-0.072599	0.997487
H	3.904781	-2.338067	0.507694
H	5.120198	-1.924280	-0.706000
H	4.302662	-0.376634	-2.826896
H	2.855293	0.528591	-2.439453
H	4.096621	1.702568	-0.764650
H	5.510993	0.771018	-1.213235
H	-0.131151	-2.449119	1.436243
H	-2.381245	2.360059	0.088624
H	-1.634042	2.390336	1.680488
H	-2.441876	-3.268612	1.140005
H	-1.041528	2.705628	-1.744255
H	-0.193008	1.168233	-1.538175
H	1.064351	3.959674	-1.409855
H	1.937609	2.461089	-1.063887
H	2.568099	3.067896	-4.555434
H	2.418534	4.393694	-3.387604
H	3.362555	2.950387	-2.975255
H	2.346350	1.061034	2.509194

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	1.334130
F2	C25	1.339650
F3	C25	1.333894
O4	C15	1.222318
O5	C16	1.296069
O5	H48	1.007191
O6	C18	1.239546
O7	C22	1.402141
O7	C26	1.413935
O8	C28	1.409130
O8	C27	1.408446
N9	C24	1.322709
N9	C20	1.324560
C10	C15	1.511688
C10	C13	1.545856
C10	H29	1.089821
C10	C12	1.523187
C11	C16	1.488689
C11	C12	1.525136
C11	H30	1.089620
C11	C14	1.548746
C12	H31	1.090927
C12	H32	1.091096
C13	H33	1.089871
C13	H34	1.089918
C13	C14	1.540409
C14	H36	1.089563
C14	H35	1.090286
C15	C17	1.463666
C16	C17	1.394775
C17	C18	1.443295
C18	C19	1.491447
C19	C21	1.385230
C19	C20	1.396902
C20	C22	1.508523
C21	C23	1.384815
C21	H37	1.082335
C22	H38	1.095613
C22	H39	1.093547
C23	H40	1.080200
C23	C24	1.381683
C24	C25	1.504896
C26	H42	1.095903
C26	H41	1.097267
C26	C27	1.514828
C27	H43	1.098637
C27	H44	1.098962
C28	H45	1.089450
C28	H46	1.095987
C28	H47	1.096152

Solvation input


CPCM Dielectric	-0.04610119Eh
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	-1466.65708210	Eh
Nuclear Repulsion	2865.21086526	Eh
Electronic Energy	-4331.86794736	Eh
One Electron Energy	-7709.20024511	Eh
Two Electron Energy	3377.33229775	Eh
Potential Energy	-2927.48209381	Eh
Kinetic Energy	1460.82501171	Eh
Virial Ratio	2.00399231
Dispersion correction	-0.028682295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	52.10675	-47.81696	4.28979
y	20.84336	-21.09372	-0.25036
z	-18.69768	18.64879	-0.04888
μ [Debye]			10.92304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.6570821	Eh
Final Single Point Energy	-1466.6857644
CPCM Dielectric	-0.04610119	Eh
Nuclear Repulsion	2865.21086526	Eh
Dispersion correction	-0.028682295	Eh

Report data

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