pyriofenone_CONF18_gas

Title:	pyriofenone_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396666
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_CONF18_gas
Cl	5.043966	1.213718	0.218579
O	-0.172709	1.315522	0.957226
O	-2.743291	2.273179	0.596704
O	-4.799457	0.401880	0.075478
O	0.768322	-2.202668	1.651191
O	0.431965	-1.493397	-1.883117
N	2.369435	-0.327454	-2.217059
C	-0.909883	-0.899009	0.618526
C	-1.950382	-1.816820	0.424831
C	-1.184405	0.465472	0.648482
C	0.491666	-1.351746	0.842129
C	1.564329	-0.729944	0.002458
C	-2.485183	0.941840	0.480021
C	-3.228337	-1.330416	0.205440
C	-3.511430	0.031604	0.233779
C	2.672782	-0.106828	0.563454
C	-1.709951	-3.298487	0.390225
C	1.478706	-0.829896	-1.392542
C	3.615831	0.408007	-0.333032
C	2.831190	0.019465	2.045723
C	3.419039	0.286857	-1.694017
C	0.211141	2.260444	-0.028474
C	-3.083294	2.668181	1.914974
C	-5.110729	1.432106	-0.844816
C	0.270669	-1.545446	-3.287862
H	-4.044698	-2.016595	0.017827
H	-0.891577	-3.559433	-0.280684
H	-1.453475	-3.684346	1.375569
H	-2.601147	-3.821248	0.046224
H	3.232590	-0.904426	2.463517
H	3.510493	0.826414	2.307796
H	1.875984	0.209347	2.530084
H	4.141109	0.699734	-2.388723
H	1.174540	2.660177	0.283230
H	0.334671	1.793309	-1.008938
H	-0.504283	3.078392	-0.114464
H	-3.269383	3.740761	1.890011
H	-2.270032	2.468122	2.617032
H	-3.985400	2.162303	2.269516
H	-4.423527	1.443226	-1.693894
H	-5.107775	2.419660	-0.383038
H	-6.113790	1.223927	-1.215441
H	1.099325	-2.061786	-3.773818
H	-0.651665	-2.095266	-3.456844
H	0.183928	-0.548873	-3.723400

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	1.730033
O2	C22	1.418387
O2	C10	1.356995
O3	C23	1.417556
O3	C13	1.361139
O4	C15	1.349510
O4	C24	1.416050
O5	C11	1.206312
O6	C18	1.332878
O6	C25	1.414933
N7	C18	1.313649
N7	C21	1.323865
C8	C10	1.392145
C8	C9	1.400904
C8	C11	1.489734
C9	C14	1.384879
C9	C17	1.501447
C10	C13	1.395467
C11	C12	1.497428
C12	C18	1.401195
C12	C16	1.389841
C13	C15	1.393681
C14	C15	1.391418
C14	H26	1.082814
C16	C20	1.496050
C16	C19	1.399315
C17	H28	1.088839
C17	H29	1.088966
C17	H27	1.089930
C19	C21	1.380465
C20	H32	1.087694
C20	H31	1.086877
C20	H30	1.090527
C21	H33	1.083729
C22	H36	1.090076
C22	H35	1.093062
C22	H34	1.088615
C23	H38	1.092842
C23	H37	1.088889
C23	H39	1.093347
C24	H41	1.090188
C24	H42	1.089419
C24	H40	1.092384
C25	H45	1.091043
C25	H43	1.090610
C25	H44	1.086994

Total SCF energy

	Value	Units
Total Energy	-1589.09346652	Eh
Nuclear Repulsion	2518.31910437	Eh
Electronic Energy	-4107.41257089	Eh
One Electron Energy	-7183.13224062	Eh
Two Electron Energy	3075.71966973	Eh
Potential Energy	-3172.86473697	Eh
Kinetic Energy	1583.77127045	Eh
Virial Ratio	2.00336046
Dispersion correction	-0.027265718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.79564	24.89555	-0.90008
y	1.84904	-0.96119	0.88785
z	-2.68527	1.92088	-0.76439
μ [Debye]			3.75526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.09346652	Eh
Final Single Point Energy	-1589.12073223
Nuclear Repulsion	2518.31910437	Eh
Dispersion correction	-0.027265718	Eh

Report data

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