bicyclopyrone_CONF851_water

Title:	bicyclopyrone_CONF851_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376948
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_CONF851_water
F	-5.379033	-0.830646	1.015383
F	-4.752035	-1.696623	-0.846634
F	-4.785676	-2.898555	0.937468
O	0.864173	-1.515505	-1.062674
O	3.382903	0.874467	2.117923
O	0.920259	0.885112	2.358120
O	-0.177627	2.229946	-0.144104
O	1.166376	3.807664	-2.196293
N	-2.823838	0.001776	0.540275
C	3.236917	-1.587761	-1.140131
C	4.474846	-0.342748	0.409715
C	4.291508	-1.782556	-0.058656
C	3.799706	-0.394066	-1.943675
C	4.587502	0.445322	-0.920324
C	1.913336	-1.183538	-0.530788
C	3.229403	0.078443	1.106791
C	1.974573	-0.345150	0.667700
C	0.815277	0.104316	1.401038
C	-0.552952	-0.406968	1.102475
C	-1.591717	0.449583	0.727199
C	-0.839245	-1.744193	1.315982
C	-1.377623	1.928372	0.517674
C	-2.135744	-2.200860	1.146303
C	-3.084076	-1.279314	0.748597
C	-4.506586	-1.680138	0.469911
C	-0.188463	1.878857	-1.515590
C	1.072132	2.400404	-2.163778
C	0.349325	4.407587	-3.177226
H	3.074086	-2.465294	-1.765650
H	5.331392	-0.184861	1.064269
H	3.987721	-2.462769	0.738508
H	5.219236	-2.160777	-0.490929
H	4.462948	-0.777526	-2.718972
H	3.018787	0.174766	-2.448177
H	4.210846	1.464771	-0.830153
H	5.639560	0.517952	-1.193929
H	-0.060978	-2.430686	1.623120
H	-2.244589	2.329162	-0.019778
H	-1.341497	2.428745	1.488652
H	-2.372894	-3.241336	1.312804
H	-1.084627	2.281580	-2.005326
H	-0.218787	0.792158	-1.650712
H	1.942626	2.041023	-1.608107
H	1.135696	1.977682	-3.174966
H	0.532635	3.985373	-4.171851
H	-0.719756	4.311805	-2.961516
H	0.591286	5.469547	-3.206124
H	2.463567	1.099403	2.463830

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	1.334294
F2	C25	1.339331
F3	C25	1.334556
O4	C15	1.222231
O5	C16	1.295996
O5	H48	1.007684
O6	C18	1.239625
O7	C26	1.415752
O7	C22	1.403170
O8	C27	1.410787
O8	C28	1.410571
N9	C20	1.324233
N9	C24	1.323750
C10	C13	1.545096
C10	C15	1.512138
C10	H29	1.089886
C10	C12	1.523055
C11	C16	1.488101
C11	C12	1.525133
C11	H30	1.089514
C11	C14	1.550080
C12	H32	1.091142
C12	H31	1.091076
C13	H33	1.089962
C13	H34	1.089920
C13	C14	1.540273
C14	H36	1.089477
C14	H35	1.090540
C15	C17	1.463905
C16	C17	1.395289
C17	C18	1.443527
C18	C19	1.490839
C19	C20	1.397693
C19	C21	1.384095
C20	C22	1.508825
C21	H37	1.082269
C21	C23	1.385007
C22	H39	1.092921
C22	H38	1.095955
C23	H40	1.080071
C23	C24	1.380851
C24	C25	1.503948
C26	H42	1.095487
C26	H41	1.097787
C26	C27	1.510384
C27	H44	1.097832
C27	H43	1.093474
C28	H47	1.089559
C28	H45	1.095968
C28	H46	1.094824

Solvation input


CPCM Dielectric	-0.04850099Eh
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	-1466.65740233	Eh
Nuclear Repulsion	2854.60469238	Eh
Electronic Energy	-4321.26209470	Eh
One Electron Energy	-7688.08051236	Eh
Two Electron Energy	3366.81841766	Eh
Potential Energy	-2927.49506300	Eh
Kinetic Energy	1460.83766068	Eh
Virial Ratio	2.00398384
Dispersion correction	-0.027683650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.58253	-42.27561	3.30693
y	19.42865	-20.63908	-1.21043
z	-19.51211	18.84445	-0.66766
μ [Debye]			9.11038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65740233	Eh
Final Single Point Energy	-1466.68508598
CPCM Dielectric	-0.04850099	Eh
Nuclear Repulsion	2854.60469238	Eh
Dispersion correction	-0.027683650	Eh

Report data

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