pyriofenone_CONF4_octanol

Title:	pyriofenone_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396653
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H20ClNO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
pyriofenone_CONF4_octanol
Cl	5.163729	0.905154	0.530133
O	-0.211562	1.389868	0.825156
O	-2.754057	2.360563	0.183924
O	-4.734494	0.651198	-0.248270
O	0.653716	-2.191127	1.648508
O	0.347820	-1.110030	-1.871281
N	2.384704	-0.099857	-2.062876
C	-0.981770	-0.825142	0.634020
C	-2.030251	-1.735275	0.454785
C	-1.232986	0.551049	0.547056
C	0.403816	-1.290372	0.874598
C	1.516732	-0.660091	0.099000
C	-2.504965	1.026015	0.258982
C	-3.296048	-1.252710	0.140692
C	-3.543064	0.112415	0.040210
C	2.668195	-0.190988	0.724615
C	-1.834597	-3.223188	0.520195
C	1.437750	-0.601008	-1.302273
C	3.668672	0.315028	-0.112873
C	2.831222	-0.190337	2.211265
C	3.483827	0.353411	-1.478382
C	0.143613	2.388532	-0.127367
C	-3.153164	2.950044	1.416221
C	-5.826850	-0.209233	-0.511144
C	0.190592	-0.980043	-3.276953
H	-4.090669	-1.967225	-0.027706
H	-1.680191	-3.569362	1.541986
H	-2.712794	-3.736517	0.131068
H	-0.976718	-3.551960	-0.067262
H	3.344930	-1.094191	2.543614
H	3.428018	0.658024	2.539606
H	1.878271	-0.140705	2.731277
H	4.249285	0.763737	-2.126794
H	-0.146696	2.113756	-1.142678
H	-0.298740	3.353559	0.121443
H	1.228677	2.487918	-0.092236
H	-4.099410	2.538410	1.777110
H	-3.286151	4.015143	1.232888
H	-2.396707	2.820496	2.194425
H	-6.077423	-0.829301	0.352999
H	-5.638890	-0.854134	-1.372985
H	-6.675158	0.433446	-0.735605
H	0.202847	0.064544	-3.591421
H	0.958620	-1.526459	-3.825773
H	-0.783042	-1.408004	-3.503944

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.731156
O2	C22	1.425054
O2	C10	1.350653
O3	C13	1.359669
O3	C23	1.423141
O4	C24	1.415163
O4	C15	1.339034
O5	C11	1.213568
O6	C25	1.420398
O6	C18	1.330722
N7	C21	1.324823
N7	C18	1.313922
C8	C9	1.399921
C8	C10	1.401633
C8	C11	1.481272
C9	C14	1.390599
C9	C17	1.502146
C10	C13	1.387988
C11	C12	1.495790
C12	C16	1.391876
C12	C18	1.404740
C13	C15	1.400063
C14	H26	1.081810
C14	C15	1.390928
C16	C20	1.495562
C16	C19	1.399426
C17	H27	1.089832
C17	H28	1.089108
C17	H29	1.090483
C19	C21	1.378498
C20	H32	1.086734
C20	H30	1.091469
C20	H31	1.087975
C21	H33	1.083850
C22	H35	1.090348
C22	H34	1.091163
C22	H36	1.090172
C23	H39	1.092983
C23	H38	1.088913
C23	H37	1.093190
C24	H42	1.087679
C24	H41	1.092701
C24	H40	1.092710
C25	H44	1.090707
C25	H43	1.090964
C25	H45	1.087492

Solvation input


CPCM Dielectric	-0.02775022Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1589.11508353	Eh
Nuclear Repulsion	2511.83832749	Eh
Electronic Energy	-4100.95341102	Eh
One Electron Energy	-7171.38737004	Eh
Two Electron Energy	3070.43395902	Eh
Potential Energy	-3172.82114918	Eh
Kinetic Energy	1583.70606564	Eh
Virial Ratio	2.00341542
Dispersion correction	-0.026450058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.59274	26.67503	-1.91772
y	-1.01222	1.53826	0.52604
z	-2.45765	1.62062	-0.83703
μ [Debye]			5.48403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.11508353	Eh
Final Single Point Energy	-1589.14153359
CPCM Dielectric	-0.02775022	Eh
Nuclear Repulsion	2511.83832749	Eh
Dispersion correction	-0.026450058	Eh

Report data

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