pyriofenone_CONF34_gas

Title:	pyriofenone_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396661
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_CONF34_gas
Cl	4.951062	1.304110	0.318021
O	-0.232167	1.341038	1.034140
O	-2.804380	2.305985	0.611392
O	-4.830226	0.497708	0.051631
O	0.693828	-2.192529	1.653534
O	0.432681	-1.495936	-1.854510
N	2.363484	-0.314171	-2.167716
C	-0.967137	-0.864615	0.622095
C	-1.999388	-1.779329	0.382192
C	-1.239267	0.500936	0.686869
C	0.430860	-1.324162	0.859396
C	1.514367	-0.689679	0.042551
C	-2.535483	0.978534	0.498386
C	-3.275825	-1.287332	0.152353
C	-3.553025	0.071357	0.213824
C	2.598864	-0.037991	0.612689
C	-1.758339	-3.260318	0.326029
C	1.461712	-0.811796	-1.354229
C	3.555694	0.472145	-0.272977
C	2.748581	0.154058	2.087541
C	3.396246	0.322111	-1.633826
C	0.172509	2.301056	0.071486
C	-3.225934	2.693282	1.908744
C	-5.098547	1.150403	-1.175489
C	0.309686	-1.586461	-3.261174
H	-4.090393	-1.969690	-0.057240
H	-0.919007	-3.510650	-0.322233
H	-1.534448	-3.664926	1.311910
H	-2.638715	-3.775267	-0.055687
H	1.839420	-0.072632	2.633008
H	3.539730	-0.490515	2.472839
H	3.033532	1.180786	2.312795
H	4.129398	0.729966	-2.319739
H	1.122769	2.705721	0.415425
H	0.328681	1.846755	-0.910398
H	-0.546760	3.114140	-0.025774
H	-3.428094	3.762490	1.872687
H	-2.449817	2.506227	2.655294
H	-4.138761	2.173441	2.208441
H	-6.153949	1.416542	-1.166950
H	-4.913225	0.488773	-2.027117
H	-4.508084	2.059794	-1.300943
H	0.220566	-0.602693	-3.724338
H	1.158478	-2.102637	-3.711218
H	-0.599713	-2.154403	-3.440099

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	1.728727
O2	C22	1.418485
O2	C10	1.356694
O3	C13	1.359118
O3	C23	1.418037
O4	C24	1.415567
O4	C15	1.356217
O5	C11	1.205765
O6	C18	1.333129
O6	C25	1.414930
N7	C18	1.312473
N7	C21	1.325327
C8	C9	1.399928
C8	C10	1.393908
C8	C11	1.490601
C9	C14	1.387148
C9	C17	1.501528
C10	C13	1.394203
C11	C12	1.497929
C12	C16	1.387764
C12	C18	1.403096
C13	C15	1.392601
C14	C15	1.388040
C14	H26	1.083080
C16	C20	1.494820
C16	C19	1.400060
C17	H28	1.088943
C17	H29	1.089009
C17	H27	1.089673
C19	C21	1.378348
C20	H32	1.089085
C20	H30	1.084203
C20	H31	1.090800
C21	H33	1.083667
C22	H36	1.089914
C22	H35	1.093104
C22	H34	1.088596
C23	H38	1.093016
C23	H37	1.088749
C23	H39	1.092386
C24	H42	1.091502
C24	H40	1.088474
C24	H41	1.094243
C25	H43	1.090992
C25	H44	1.090608
C25	H45	1.087005

Total SCF energy

	Value	Units
Total Energy	-1589.09411698	Eh
Nuclear Repulsion	2517.88076892	Eh
Electronic Energy	-4106.97488590	Eh
One Electron Energy	-7182.22590227	Eh
Two Electron Energy	3075.25101637	Eh
Potential Energy	-3172.87431053	Eh
Kinetic Energy	1583.78019355	Eh
Virial Ratio	2.00335522
Dispersion correction	-0.027150282	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.55219	24.74907	-0.80313
y	0.86713	-0.12819	0.73895
z	-3.91853	3.05832	-0.86021
μ [Debye]			3.53210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.09411698	Eh
Final Single Point Energy	-1589.12126726
Nuclear Repulsion	2517.88076892	Eh
Dispersion correction	-0.027150282	Eh

Report data

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