pyriofenone_CONF4_water

Title:	pyriofenone_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396647
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_CONF4_water
Cl	5.021592	1.105490	0.691465
O	-0.207143	1.363736	0.773922
O	-2.748468	2.365374	0.233180
O	-4.766461	0.691658	-0.144453
O	0.625769	-2.310354	1.461697
O	0.468846	-1.198961	-1.953300
N	2.478134	-0.102919	-2.058873
C	-0.998440	-0.853948	0.557868
C	-2.067872	-1.745697	0.387185
C	-1.237414	0.527984	0.507342
C	0.380240	-1.342970	0.767183
C	1.507434	-0.659855	0.058921
C	-2.510813	1.024517	0.272834
C	-3.336553	-1.238778	0.131292
C	-3.570247	0.131220	0.078107
C	2.588996	-0.122804	0.744392
C	-1.901259	-3.238385	0.404936
C	1.509705	-0.629643	-1.343887
C	3.613326	0.417878	-0.040833
C	2.658439	-0.067960	2.236291
C	3.515501	0.417411	-1.414235
C	0.168749	2.314671	-0.221225
C	-3.025813	2.943461	1.506084
C	-5.893082	-0.153258	-0.314790
C	0.376107	-1.118979	-3.369881
H	-4.146119	-1.938264	-0.027495
H	-1.742712	-3.617876	1.413903
H	-2.796460	-3.717971	0.012821
H	-1.058715	-3.566964	-0.203413
H	3.367292	-0.804994	2.617144
H	3.004488	0.909989	2.567864
H	1.699171	-0.254285	2.709923
H	4.300546	0.850783	-2.021852
H	-0.123104	1.995923	-1.222833
H	-0.262788	3.294702	-0.017306
H	1.254680	2.401206	-0.186531
H	-3.912327	2.500380	1.965928
H	-3.210833	4.003411	1.342489
H	-2.183936	2.836313	2.193480
H	-6.075899	-0.767367	0.569401
H	-5.785128	-0.801430	-1.186863
H	-6.745570	0.503179	-0.469035
H	0.345767	-0.085123	-3.714688
H	1.198956	-1.637906	-3.861554
H	-0.558936	-1.607789	-3.630685

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	1.729822
O2	C22	1.426846
O2	C10	1.353146
O3	C13	1.362332
O3	C23	1.425268
O4	C24	1.418511
O4	C15	1.339609
O5	C11	1.215922
O6	C25	1.421865
O6	C18	1.333752
N7	C18	1.313963
N7	C21	1.327566
C8	C9	1.402866
C8	C10	1.403352
C8	C11	1.477739
C9	C14	1.389964
C9	C17	1.502063
C10	C13	1.386753
C11	C12	1.496278
C12	C16	1.388550
C12	C18	1.403135
C13	C15	1.399392
C14	H26	1.081615
C14	C15	1.390804
C16	C19	1.399345
C16	C20	1.494521
C17	H27	1.089571
C17	H28	1.088642
C17	H29	1.089923
C19	C21	1.376882
C20	H31	1.089071
C20	H32	1.085928
C20	H30	1.091211
C21	H33	1.083192
C22	H35	1.090077
C22	H36	1.089926
C22	H34	1.090870
C23	H39	1.092131
C23	H38	1.088343
C23	H37	1.092559
C24	H42	1.086939
C24	H41	1.091921
C24	H40	1.091946
C25	H43	1.090262
C25	H44	1.090004
C25	H45	1.086858

Solvation input


CPCM Dielectric	-0.03450131Eh
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	-1589.10890927	Eh
Nuclear Repulsion	2511.22166457	Eh
Electronic Energy	-4100.33057384	Eh
One Electron Energy	-7170.30001744	Eh
Two Electron Energy	3069.96944360	Eh
Potential Energy	-3172.80637177	Eh
Kinetic Energy	1583.69746250	Eh
Virial Ratio	2.00341697
Dispersion correction	-0.026503548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.05741	26.02011	-2.03730
y	-1.58233	2.17275	0.59042
z	-2.57839	1.84091	-0.73749
μ [Debye]			5.70806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.10890927	Eh
Final Single Point Energy	-1589.13541282
CPCM Dielectric	-0.03450131	Eh
Nuclear Repulsion	2511.22166457	Eh
Dispersion correction	-0.026503548	Eh

Report data

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