pyriofenone_CONF12_water

Title:	pyriofenone_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/273745
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H20ClNO5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
pyriofenone_CONF12_water
Cl	5.184882	0.944943	0.497379
O	-0.155989	1.431896	0.468087
O	-2.683731	2.362681	0.168560
O	-4.739881	0.678538	0.021428
O	0.723246	-2.300029	1.444492
O	0.369252	-0.997267	-1.958350
N	2.396383	0.043807	-2.127383
C	-0.926633	-0.840754	0.595832
C	-2.011329	-1.732331	0.552816
C	-1.174743	0.533873	0.444916
C	0.459928	-1.334214	0.752458
C	1.566960	-0.654087	0.012040
C	-2.458258	1.022885	0.269835
C	-3.294948	-1.232395	0.358536
C	-3.533290	0.129165	0.212591
C	2.724476	-0.220363	0.648140
C	-1.862975	-3.223660	0.658848
C	1.467875	-0.509933	-1.383376
C	3.700716	0.359755	-0.172524
C	2.947843	-0.306906	2.124185
C	3.497411	0.481167	-1.527208
C	0.179152	1.920281	1.763770
C	-2.569040	2.871158	-1.159126
C	-5.877741	-0.168572	-0.005483
C	0.178010	-0.793842	-3.352536
H	-4.114266	-1.936735	0.305751
H	-2.791117	-3.710197	0.363797
H	-1.071685	-3.608454	0.015933
H	-1.639149	-3.540315	1.676960
H	3.720599	-1.044031	2.349499
H	3.296109	0.649102	2.513070
H	2.056432	-0.583004	2.676849
H	4.246079	0.943692	-2.158675
H	-0.629050	2.522754	2.184931
H	0.405686	1.107230	2.457430
H	1.062756	2.545020	1.650646
H	-1.558990	2.744478	-1.554562
H	-2.795626	3.934717	-1.114070
H	-3.275933	2.390260	-1.839008
H	-5.829755	-0.886661	-0.826684
H	-6.736596	0.480251	-0.156313
H	-6.002543	-0.706889	0.936321
H	-0.791093	-1.229358	-3.581809
H	0.161578	0.266149	-3.608067
H	0.943378	-1.294428	-3.945632

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	1.730307
O2	C22	1.424652
O2	C10	1.358250
O3	C23	1.426343
O3	C13	1.362405
O4	C24	1.418818
O4	C15	1.339483
O5	C11	1.216982
O6	C25	1.421868
O6	C18	1.332315
N7	C21	1.328065
N7	C18	1.312365
C8	C11	1.480063
C8	C10	1.404967
C8	C9	1.404751
C9	C17	1.502436
C9	C14	1.391172
C10	C13	1.384629
C11	C12	1.495430
C12	C18	1.406337
C12	C16	1.390174
C13	C15	1.399181
C14	C15	1.389947
C14	H26	1.081741
C16	C20	1.495357
C16	C19	1.401096
C17	H28	1.089746
C17	H29	1.089459
C17	H27	1.088679
C19	C21	1.375225
C20	H30	1.091454
C20	H31	1.089253
C20	H32	1.084565
C21	H33	1.083136
C22	H34	1.092493
C22	H35	1.092490
C22	H36	1.088050
C23	H39	1.092337
C23	H37	1.092071
C23	H38	1.088361
C24	H42	1.091950
C24	H40	1.091937
C24	H41	1.086901
C25	H44	1.090480
C25	H45	1.090017
C25	H43	1.086923

Solvation input


CPCM Dielectric	-0.03606218Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1589.10813041	Eh
Nuclear Repulsion	2511.45301547	Eh
Electronic Energy	-4100.56114588	Eh
One Electron Energy	-7170.94460169	Eh
Two Electron Energy	3070.38345581	Eh
Potential Energy	-3172.79962027	Eh
Kinetic Energy	1583.69148986	Eh
Virial Ratio	2.00342026
Dispersion correction	-0.025839168	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.45641	25.55793	-1.89848
y	-2.50853	2.71608	0.20756
z	-2.13332	1.44416	-0.68916
μ [Debye]			5.16068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.10813041	Eh
CPCM Dielectric	-0.03606218	Eh
Nuclear Repulsion	2511.45301547	Eh
Dispersion correction	-0.025839168	Eh

Report data

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