bicyclopyrone_CONF612_octanol

Title:	bicyclopyrone_CONF612_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377083
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_CONF612_octanol
F	-5.000502	-1.419320	-1.043352
F	-4.340598	-2.053992	0.906522
F	-4.929600	-0.014369	0.588128
O	1.154519	-2.249133	-0.299423
O	3.631914	1.693389	-0.897451
O	1.185678	1.696939	-1.481245
O	0.685749	1.361760	1.748267
O	-1.093999	3.084618	0.278294
N	-2.112394	-0.461442	0.739664
C	3.460775	-2.203446	0.308202
C	4.674019	-0.216383	0.034495
C	4.248283	-1.188912	1.129935
C	4.386694	-2.454944	-0.906790
C	5.209134	-1.161073	-1.067612
C	2.166306	-1.581093	-0.166983
C	3.457746	0.476858	-0.478787
C	2.227640	-0.163554	-0.517944
C	1.069367	0.598420	-0.931318
C	-0.316594	0.087534	-0.711773
C	-0.858540	-0.087448	0.568718
C	-1.132358	-0.119188	-1.808051
C	-0.055443	0.168030	1.819785
C	-2.445887	-0.528200	-1.619924
C	-2.877083	-0.684485	-0.319605
C	-4.292311	-1.051435	0.027382
C	0.045944	2.500561	2.289057
C	-1.275789	2.868165	1.652011
C	-2.300716	3.199835	-0.428997
H	3.225470	-3.123802	0.843173
H	5.410925	0.524541	0.345857
H	3.664322	-0.718118	1.923157
H	5.123816	-1.653906	1.586865
H	5.037948	-3.301090	-0.687207
H	3.828379	-2.713897	-1.807110
H	5.132247	-0.725937	-2.064341
H	6.268122	-1.342626	-0.882318
H	-0.750788	0.023628	-2.811014
H	-0.733795	0.150698	2.679536
H	0.654650	-0.649997	1.972359
H	-3.093079	-0.699640	-2.468023
H	0.757528	3.321034	2.173268
H	-0.129595	2.371184	3.364976
H	-2.028706	2.088322	1.834278
H	-1.646393	3.771562	2.158656
H	-2.062548	3.293721	-1.488731
H	-2.944618	2.322076	-0.296371
H	-2.877046	4.083799	-0.128382
H	2.760686	2.015751	-1.268462

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	1.335419
F2	C25	1.334294
F3	C25	1.340179
O4	C15	1.219644
O5	C16	1.298292
O5	H48	1.000302
O6	C18	1.233974
O7	C26	1.413744
O7	C22	1.406937
O8	C27	1.402497
O8	C28	1.403461
N9	C24	1.325348
N9	C20	1.319562
C10	C12	1.524694
C10	C15	1.512869
C10	H29	1.090237
C10	C13	1.548155
C11	C16	1.491094
C11	H30	1.090388
C11	C12	1.525468
C11	C14	1.547070
C12	H32	1.091587
C12	H31	1.091723
C13	H33	1.090097
C13	H34	1.090573
C13	C14	1.541549
C14	H35	1.090286
C14	H36	1.090299
C15	C17	1.461627
C16	C17	1.387379
C17	C18	1.446748
C18	C19	1.493349
C19	C21	1.382038
C19	C20	1.401421
C20	C22	1.508444
C21	H37	1.082556
C21	C23	1.388539
C22	H39	1.093928
C22	H38	1.095278
C23	C24	1.378834
C23	H40	1.080519
C24	C25	1.502639
C26	C27	1.512593
C26	H42	1.097795
C26	H41	1.092216
C27	H44	1.100074
C27	H43	1.099209
C28	H45	1.090218
C28	H47	1.097232
C28	H46	1.096659

Solvation input


CPCM Dielectric	-0.03873358Eh
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	-1466.66027758	Eh
Nuclear Repulsion	2915.90944246	Eh
Electronic Energy	-4382.56972005	Eh
One Electron Energy	-7811.82176655	Eh
Two Electron Energy	3429.25204650	Eh
Potential Energy	-2927.50686454	Eh
Kinetic Energy	1460.84658696	Eh
Virial Ratio	2.00397967
Dispersion correction	-0.029393955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.34900	-34.93077	2.41823
y	11.49745	-11.15923	0.33821
z	4.24941	-4.16011	0.08930
μ [Debye]			6.21064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66027758	Eh
Final Single Point Energy	-1466.68967154
CPCM Dielectric	-0.03873358	Eh
Nuclear Repulsion	2915.90944246	Eh
Dispersion correction	-0.029393955	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License