bicyclopyrone_CONF1076_octanol

Title:	bicyclopyrone_CONF1076_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377148
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_CONF1076_octanol
F	5.377006	0.954933	-0.200565
F	4.883700	2.847523	-1.095678
F	4.561980	2.531211	1.008934
O	-1.009002	1.944428	0.877119
O	-3.072419	-1.473824	-1.596226
O	-0.679622	-1.132894	-1.909648
O	0.051333	-1.735908	1.117774
O	-0.882258	-4.382343	1.507972
N	2.615032	0.650373	0.485808
C	-3.340791	1.526423	1.157049
C	-4.376698	-0.207281	-0.055390
C	-4.067837	0.202822	1.381384
C	-4.223888	2.233409	0.102192
C	-4.920494	1.099494	-0.675703
C	-1.973222	1.264108	0.571169
C	-3.096461	-0.569616	-0.745473
C	-1.902045	0.172116	-0.400780
C	-0.712606	-0.211684	-0.999540
C	0.617810	0.400657	-0.768839
C	1.405602	0.136462	0.358330
C	1.143585	1.198211	-1.770233
C	0.919212	-0.709318	1.507155
C	2.408869	1.746801	-1.619484
C	3.095332	1.439223	-0.463658
C	4.484645	1.951213	-0.190724
C	0.702571	-2.869515	0.579902
C	-0.320761	-3.937420	0.298782
C	-1.894740	-5.335530	1.311129
H	-3.221144	2.123659	2.061191
H	-5.077762	-1.037140	-0.147292
H	-3.474885	-0.534501	1.926786
H	-4.993420	0.363085	1.937757
H	-4.955909	2.858582	0.614013
H	-3.646566	2.894396	-0.545639
H	-4.748792	1.153776	-1.751353
H	-6.000362	1.130850	-0.528334
H	0.567042	1.412487	-2.660987
H	1.790590	-1.092488	2.051101
H	0.369544	-0.067385	2.202074
H	2.823664	2.380505	-2.389823
H	1.459288	-3.244961	1.281538
H	1.223526	-2.632264	-0.356122
H	-1.097748	-3.550145	-0.375946
H	0.179866	-4.757984	-0.234457
H	-2.727689	-4.938486	0.717478
H	-1.525315	-6.237817	0.807800
H	-2.280990	-5.624872	2.288813
H	-1.639957	-1.472606	-2.016970

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	1.337527
F2	C25	1.334750
F3	C25	1.334750
O4	C15	1.219082
O5	C16	1.241753
O6	C18	1.295381
O6	H48	1.024288
O7	C26	1.413677
O7	C22	1.399542
O8	C27	1.405481
O8	C28	1.404433
N9	C20	1.320256
N9	C24	1.324560
C10	C12	1.526709
C10	C15	1.510731
C10	H29	1.090174
C10	C13	1.546743
C11	C12	1.525745
C11	H30	1.090231
C11	C16	1.498836
C11	C14	1.545368
C12	H32	1.091760
C12	H31	1.092108
C13	H34	1.090821
C13	C14	1.541475
C13	H33	1.090255
C14	H35	1.090620
C14	H36	1.090328
C15	C17	1.463625
C16	C17	1.447622
C17	C18	1.385850
C18	C19	1.482630
C19	C20	1.400330
C19	C21	1.383951
C20	C22	1.507222
C21	C23	1.387307
C21	H37	1.082478
C22	H38	1.096356
C22	H39	1.094132
C23	H40	1.080305
C23	C24	1.379047
C24	C25	1.505595
C26	H41	1.098123
C26	C27	1.505542
C26	H42	1.097189
C27	H44	1.099225
C27	H43	1.099522
C28	H47	1.090309
C28	H46	1.097241
C28	H45	1.097210

Solvation input


CPCM Dielectric	-0.03652026Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1466.66230546	Eh
Nuclear Repulsion	2840.31064941	Eh
Electronic Energy	-4306.97295487	Eh
One Electron Energy	-7659.50874531	Eh
Two Electron Energy	3352.53579044	Eh
Potential Energy	-2927.50678897	Eh
Kinetic Energy	1460.84448352	Eh
Virial Ratio	2.00398251
Dispersion correction	-0.026486094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.44037	45.85370	-2.58668
y	-25.31768	24.78411	-0.53358
z	4.80275	-6.10851	-1.30576
μ [Debye]			7.48887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66230546	Eh
Final Single Point Energy	-1466.68879155
CPCM Dielectric	-0.03652026	Eh
Nuclear Repulsion	2840.31064941	Eh
Dispersion correction	-0.026486094	Eh

Report data

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