pyriofenone_CONF38_water

Title:	pyriofenone_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396648
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_CONF38_water
Cl	3.825455	1.194180	2.088560
O	-0.408185	0.930408	-1.249294
O	-2.707955	2.197899	-0.337165
O	-4.345048	0.955713	1.293951
O	0.325292	-2.837830	-0.862260
O	1.773785	-1.183696	-2.726682
N	3.362478	0.064457	-1.653782
C	-0.987665	-1.049378	-0.046147
C	-1.896195	-1.736782	0.771718
C	-1.261703	0.275734	-0.419577
C	0.273624	-1.683136	-0.490063
C	1.525657	-0.864765	-0.431462
C	-2.398471	0.928642	0.030783
C	-3.028234	-1.070817	1.227138
C	-3.283639	0.250641	0.879170
C	1.983805	-0.317591	0.758523
C	-1.683969	-3.153616	1.222633
C	2.261402	-0.648678	-1.608367
C	3.160631	0.439014	0.680928
C	1.280232	-0.512838	2.063997
C	3.806433	0.602139	-0.522243
C	-0.813440	0.962202	-2.616500
C	-1.826530	3.228972	0.102799
C	-5.277417	0.332187	2.161704
C	2.447993	-0.934288	-3.953015
H	-3.704583	-1.601330	1.883892
H	-2.380491	-3.400437	2.021969
H	-1.849957	-3.864462	0.413647
H	-0.675431	-3.322127	1.601153
H	1.994215	-0.627688	2.877742
H	0.656488	0.351754	2.299063
H	0.645538	-1.394471	2.068276
H	4.717916	1.184029	-0.583847
H	-1.721943	1.550353	-2.758269
H	-0.004993	1.427911	-3.176218
H	-0.981677	-0.044495	-3.004624
H	-2.431739	4.114775	0.289686
H	-1.082907	3.472707	-0.656378
H	-1.315813	2.957515	1.027751
H	-6.039077	1.077336	2.376386
H	-4.812969	0.022261	3.100280
H	-5.752497	-0.532299	1.693150
H	1.870182	-1.449148	-4.716028
H	2.482774	0.129220	-4.188072
H	3.462415	-1.332093	-3.945391

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	1.730230
O2	C22	1.426357
O2	C10	1.358500
O3	C23	1.426040
O3	C13	1.357269
O4	C24	1.418130
O4	C15	1.340059
O5	C11	1.214298
O6	C18	1.332157
O6	C25	1.421497
N7	C21	1.329127
N7	C18	1.312628
C8	C10	1.403734
C8	C9	1.402446
C8	C11	1.479716
C9	C17	1.501926
C9	C14	1.390118
C10	C13	1.386129
C11	C12	1.496914
C12	C18	1.404678
C12	C16	1.387575
C13	C15	1.401060
C14	H26	1.081766
C14	C15	1.390167
C16	C20	1.495794
C16	C19	1.401211
C17	H27	1.088578
C17	H28	1.089639
C17	H29	1.090331
C19	C21	1.375242
C20	H31	1.091711
C20	H32	1.086339
C20	H30	1.088643
C21	H33	1.083140
C22	H35	1.088005
C22	H34	1.091512
C22	H36	1.091963
C23	H37	1.088968
C23	H38	1.090290
C23	H39	1.090897
C24	H40	1.086950
C24	H41	1.092104
C24	H42	1.092053
C25	H45	1.089660
C25	H43	1.086800
C25	H44	1.089730

Solvation input


CPCM Dielectric	-0.03852518Eh
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	-1589.10652350	Eh
Nuclear Repulsion	2510.67498413	Eh
Electronic Energy	-4099.78150763	Eh
One Electron Energy	-7169.12248623	Eh
Two Electron Energy	3069.34097860	Eh
Potential Energy	-3172.80903090	Eh
Kinetic Energy	1583.70250740	Eh
Virial Ratio	2.00341227
Dispersion correction	-0.026119376	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.60942	20.20285	-1.40656
y	-2.01208	2.74960	0.73752
z	-3.44952	4.45992	1.01040
μ [Debye]			4.78458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.1065235	Eh
Final Single Point Energy	-1589.13264287
CPCM Dielectric	-0.03852518	Eh
Nuclear Repulsion	2510.67498413	Eh
Dispersion correction	-0.026119376	Eh

Report data

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