pyriofenone_CONF14_gas

Title:	pyriofenone_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396668
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_CONF14_gas
Cl	5.204031	0.937950	0.491080
O	-0.067847	1.334570	0.792934
O	-2.596450	2.337366	0.577955
O	-4.662412	0.707160	0.150797
O	0.759222	-2.395720	1.415856
O	0.425823	-1.095302	-1.960153
N	2.433056	-0.022505	-2.131718
C	-0.873444	-0.900982	0.599246
C	-1.955308	-1.771554	0.424336
C	-1.107463	0.478663	0.627111
C	0.511375	-1.419707	0.746434
C	1.613939	-0.723087	0.010006
C	-2.386232	1.000719	0.493728
C	-3.231327	-1.241715	0.270622
C	-3.461709	0.129598	0.298879
C	2.764273	-0.268047	0.639163
C	-1.792718	-3.263796	0.359651
C	1.515097	-0.586402	-1.384319
C	3.732392	0.325387	-0.180145
C	2.985413	-0.352090	2.116990
C	3.525038	0.435233	-1.537166
C	0.085139	1.843829	2.105733
C	-2.464471	3.030429	-0.648015
C	-5.794135	-0.113399	0.007806
C	0.267640	-0.924044	-3.354960
H	-4.052342	-1.929097	0.115837
H	-1.554162	-3.684974	1.334655
H	-2.712584	-3.729591	0.008123
H	-0.992852	-3.556863	-0.319577
H	3.788650	-1.055257	2.340992
H	3.292007	0.616262	2.511467
H	2.105312	-0.681742	2.658205
H	4.268558	0.906422	-2.169171
H	0.214785	1.038531	2.835381
H	0.983459	2.458595	2.102525
H	-0.764386	2.458557	2.408937
H	-2.656404	4.081717	-0.441408
H	-3.189845	2.684643	-1.389422
H	-1.458768	2.932915	-1.063889
H	-6.649625	0.553276	-0.070894
H	-5.940394	-0.768239	0.871959
H	-5.748696	-0.729557	-0.895409
H	1.061272	-1.416334	-3.918507
H	-0.689146	-1.378663	-3.599779
H	0.251496	0.130217	-3.635323

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	1.729595
O2	C22	1.416401
O2	C10	1.356789
O3	C13	1.355696
O3	C23	1.414481
O4	C15	1.340595
O4	C24	1.405191
O5	C11	1.209196
O6	C25	1.414156
O6	C18	1.333072
N7	C21	1.324931
N7	C18	1.311196
C8	C9	1.399614
C8	C10	1.399629
C8	C11	1.486090
C9	C14	1.390173
C9	C17	1.502467
C10	C13	1.387654
C11	C12	1.497749
C12	C16	1.387865
C12	C18	1.404491
C13	C15	1.397665
C14	C15	1.390818
C14	H26	1.081905
C16	C20	1.496642
C16	C19	1.400244
C17	H27	1.088546
C17	H29	1.089507
C17	H28	1.089353
C19	C21	1.377159
C20	H32	1.084510
C20	H30	1.090784
C20	H31	1.089641
C21	H33	1.083638
C22	H35	1.088543
C22	H34	1.094394
C22	H36	1.091566
C23	H37	1.088454
C23	H39	1.092657
C23	H38	1.093353
C24	H42	1.094309
C24	H41	1.094060
C24	H40	1.087434
C25	H44	1.087223
C25	H43	1.090773
C25	H45	1.091023

Total SCF energy

	Value	Units
Total Energy	-1589.09588374	Eh
Nuclear Repulsion	2507.96581792	Eh
Electronic Energy	-4097.06170166	Eh
One Electron Energy	-7162.73287105	Eh
Two Electron Energy	3065.67116939	Eh
Potential Energy	-3172.87820478	Eh
Kinetic Energy	1583.78232103	Eh
Virial Ratio	2.00335498
Dispersion correction	-0.025636990	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.52642	26.09703	-1.42938
y	-1.97005	2.26624	0.29618
z	-2.00613	1.47725	-0.52887
μ [Debye]			3.94640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.09588374	Eh
Final Single Point Energy	-1589.12152073
Nuclear Repulsion	2507.96581792	Eh
Dispersion correction	-0.025636990	Eh

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