bicyclopyrone_CONF648_water

Title:	bicyclopyrone_CONF648_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376982
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_CONF648_water
F	-4.629519	-2.174818	1.246853
F	-5.386219	-1.265092	-0.546559
F	-4.593073	-3.262349	-0.608087
O	0.893566	-1.897414	0.940646
O	3.189098	1.379777	-1.536334
O	0.783781	0.976055	-2.051056
O	-0.039449	1.858415	0.891500
O	0.915721	4.516877	1.031702
N	-2.596707	-0.610333	0.501448
C	3.191751	-1.466677	1.390799
C	4.315156	0.190484	0.171926
C	3.923575	-0.146921	1.605874
C	4.135055	-2.234118	0.432620
C	4.900773	-1.145828	-0.343386
C	1.878642	-1.218841	0.688297
C	3.076048	0.489757	-0.596675
C	1.882756	-0.172345	-0.331302
C	0.712348	0.197610	-1.090077
C	-0.626779	-0.398106	-0.807613
C	-1.406955	-0.067111	0.303920
C	-1.143174	-1.283943	-1.737241
C	-0.931624	0.887439	1.368411
C	-2.382228	-1.863111	-1.516028
C	-3.055991	-1.496668	-0.368285
C	-4.418755	-2.055668	-0.062399
C	-0.667478	2.934193	0.219605
C	0.371526	3.960652	-0.143018
C	1.911352	5.473808	0.756503
H	2.995466	-2.020060	2.308831
H	5.015548	1.019779	0.076271
H	3.311491	0.621948	2.079980
H	4.815567	-0.295616	2.216128
H	4.819918	-2.843477	1.021563
H	3.592108	-2.914529	-0.223813
H	4.812695	-1.250503	-1.424541
H	5.963916	-1.168664	-0.105776
H	-0.574272	-1.549029	-2.618939
H	-1.803977	1.341017	1.852353
H	-0.404503	0.316896	2.138652
H	-2.788830	-2.570798	-2.224108
H	-1.439535	3.381941	0.858154
H	-1.163791	2.601402	-0.699768
H	1.159485	3.505496	-0.758297
H	-0.109211	4.730469	-0.761018
H	1.519640	6.323418	0.185228
H	2.292917	5.846187	1.706740
H	2.748285	5.045939	0.192665
H	2.300362	1.444060	-1.997971

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	1.331450
F2	C25	1.339928
F3	C25	1.335755
O4	C15	1.222504
O5	C16	1.299182
O5	H48	1.003540
O6	C18	1.238774
O7	C26	1.415331
O7	C22	1.402218
O8	C28	1.408095
O8	C27	1.409078
N9	C20	1.322731
N9	C24	1.323997
C10	C12	1.524329
C10	C13	1.548191
C10	C15	1.509698
C10	H29	1.089745
C11	C12	1.524265
C11	C16	1.488523
C11	H30	1.089692
C11	C14	1.547328
C12	H31	1.091138
C12	H32	1.090949
C13	H33	1.089591
C13	H34	1.090254
C13	C14	1.540417
C14	H35	1.089776
C14	H36	1.089611
C15	C17	1.461079
C16	C17	1.390233
C17	C18	1.443073
C18	C19	1.492623
C19	C20	1.397762
C19	C21	1.384045
C20	C22	1.506734
C21	H37	1.082271
C21	C23	1.385506
C22	H39	1.093914
C22	H38	1.095871
C23	H40	1.080520
C23	C24	1.380417
C24	C25	1.504385
C26	H41	1.097404
C26	C27	1.504873
C26	H42	1.096505
C27	H44	1.098021
C27	H43	1.098460
C28	H46	1.089591
C28	H45	1.096189
C28	H47	1.096103

Solvation input


CPCM Dielectric	-0.04603759Eh
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	-1466.65829621	Eh
Nuclear Repulsion	2845.91516635	Eh
Electronic Energy	-4312.57346256	Eh
One Electron Energy	-7671.28352200	Eh
Two Electron Energy	3358.71005944	Eh
Potential Energy	-2927.51281942	Eh
Kinetic Energy	1460.85452321	Eh
Virial Ratio	2.00397286
Dispersion correction	-0.026705604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.23765	-44.74163	3.49601
y	26.45111	-25.67594	0.77517
z	3.47837	-4.69236	-1.21399
μ [Debye]			9.61081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65829621	Eh
Final Single Point Energy	-1466.68500181
CPCM Dielectric	-0.04603759	Eh
Nuclear Repulsion	2845.91516635	Eh
Dispersion correction	-0.026705604	Eh

Report data

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