bicyclopyrone_CONF749_octanol

Title:	bicyclopyrone_CONF749_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377062
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_CONF749_octanol
F	-4.693114	-2.788037	0.420363
F	-5.214731	-1.128695	1.684087
F	-5.014501	-0.840667	-0.435064
O	0.816004	-0.857185	-1.378945
O	3.539574	0.523950	2.183535
O	1.076856	0.772527	2.428702
O	-0.232330	2.473795	0.286187
O	0.686166	3.041716	-3.172962
N	-2.797113	0.155583	0.838864
C	3.155152	-1.304560	-1.446905
C	4.502635	-0.581727	0.328094
C	4.115958	-1.862950	-0.403903
C	3.929698	-0.084167	-1.997109
C	4.816083	0.394346	-0.831730
C	1.880972	-0.826838	-0.784405
C	3.305719	-0.089070	1.066217
C	2.022268	-0.269628	0.560979
C	0.904960	0.135456	1.383588
C	-0.483550	-0.320110	1.086272
C	-1.553814	0.576429	0.993674
C	-0.753699	-1.676778	1.037825
C	-1.345817	2.069821	1.037591
C	-2.061568	-2.112153	0.891127
C	-3.041186	-1.144754	0.792396
C	-4.496098	-1.483066	0.613975
C	-0.472876	2.479742	-1.106416
C	0.827040	2.882969	-1.784185
C	0.575677	1.836017	-3.891810
H	2.889753	-2.011723	-2.233044
H	5.336832	-0.688561	1.021617
H	3.671664	-2.617229	0.247612
H	4.991283	-2.305654	-0.882363
H	4.540812	-0.405309	-2.840839
H	3.266732	0.696908	-2.369574
H	4.636382	1.434728	-0.559985
H	5.874051	0.309874	-1.079790
H	0.046923	-2.400521	1.124494
H	-2.266433	2.557923	0.697114
H	-1.175979	2.389258	2.068798
H	-2.284189	-3.168597	0.853392
H	-1.261955	3.200518	-1.357703
H	-0.811791	1.495504	-1.451108
H	1.150474	3.849852	-1.390113
H	1.614288	2.154456	-1.545614
H	-0.365411	1.307741	-3.708983
H	0.618127	2.082331	-4.953048
H	1.399736	1.148823	-3.669881
H	2.654706	0.825472	2.553100

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	1.333885
F2	C25	1.336844
F3	C25	1.334879
O4	C15	1.220064
O5	H48	1.005229
O5	C16	1.295716
O6	C18	1.235990
O7	C26	1.413238
O7	C22	1.402732
O8	C27	1.404901
O8	C28	1.408070
N9	C20	1.321692
N9	C24	1.323861
C10	C13	1.546611
C10	C12	1.524074
C10	C15	1.513492
C10	H29	1.090198
C11	C12	1.525408
C11	H30	1.090079
C11	C16	1.490015
C11	C14	1.547953
C12	H31	1.091240
C12	H32	1.091377
C13	C14	1.540377
C13	H34	1.090107
C13	H33	1.090171
C14	H35	1.090198
C14	H36	1.089938
C15	C17	1.463047
C16	C17	1.391083
C17	C18	1.445391
C18	C19	1.491274
C19	C20	1.399222
C19	C21	1.384152
C20	C22	1.508447
C21	H37	1.082733
C21	C23	1.386215
C22	H39	1.092828
C22	H38	1.096222
C23	H40	1.080305
C23	C24	1.380312
C24	C25	1.504346
C26	C27	1.520442
C26	H41	1.097866
C26	H42	1.096540
C27	H44	1.098821
C27	H43	1.093053
C28	H46	1.090275
C28	H45	1.094599
C28	H47	1.095701

Solvation input


CPCM Dielectric	-0.03659728Eh
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	-1466.66050653	Eh
Nuclear Repulsion	2866.53754708	Eh
Electronic Energy	-4333.19805361	Eh
One Electron Energy	-7711.44748612	Eh
Two Electron Energy	3378.24943251	Eh
Potential Energy	-2927.51539322	Eh
Kinetic Energy	1460.85488669	Eh
Virial Ratio	2.00397412
Dispersion correction	-0.028355585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.43369	-42.90182	3.53187
y	13.72654	-15.44588	-1.71934
z	-19.80456	19.67614	-0.12842
μ [Debye]			9.98985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66050653	Eh
Final Single Point Energy	-1466.68886212
CPCM Dielectric	-0.03659728	Eh
Nuclear Repulsion	2866.53754708	Eh
Dispersion correction	-0.028355585	Eh

Report data

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