pyrazolynate_CONF20_water

Title:	pyrazolynate_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376821
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H16Cl2N2O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
pyrazolynate_CONF20_water
Cl	1.715912	2.207818	-1.554331
Cl	-3.493257	2.525938	-2.652509
S	0.344158	-2.286495	-0.804301
O	1.227444	-0.878125	-0.924673
O	1.193754	-3.269196	-0.171708
O	-0.115140	-2.459271	-2.158331
O	0.685922	1.841201	2.431219
N	3.312227	-1.021427	0.147429
N	3.979587	-0.480661	1.176975
C	1.921841	0.416106	1.066254
C	2.079867	-0.521718	0.055351
C	3.164883	0.378251	1.747604
C	0.813942	1.310102	1.340389
C	-0.972420	-1.875212	0.264694
C	-0.205218	1.596755	0.285315
C	3.602598	1.180205	2.917590
C	3.968682	-1.997336	-0.693320
C	-2.222591	-1.605728	-0.271870
C	-0.754787	-1.886844	1.641105
C	-3.089606	-1.344297	1.971737
C	-3.274328	-1.352010	0.592331
C	-1.814714	-1.606212	2.479578
C	0.085600	1.981998	-1.022047
C	-1.542950	1.555693	0.668629
C	-4.222799	-1.057001	2.903332
C	-0.918687	2.271101	-1.931050
C	-2.564908	1.830600	-0.220340
C	-2.238169	2.178999	-1.519357
H	3.472700	2.247595	2.739087
H	3.031591	0.928701	3.810989
H	4.654960	0.996923	3.126011
H	3.979563	-2.976065	-0.221392
H	3.470938	-2.062255	-1.655009
H	4.990803	-1.671166	-0.859023
H	-2.390659	-1.597148	-1.339785
H	0.215792	-2.114587	2.060990
H	-4.254724	-1.150129	0.180944
H	-1.652526	-1.603697	3.550034
H	-1.793175	1.280289	1.684252
H	-4.427078	-1.916075	3.544029
H	-3.982013	-0.220510	3.560589
H	-5.136212	-0.813982	2.363921
H	-0.673069	2.576710	-2.938564
H	-3.595853	1.768752	0.098032

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	C23	1.729809
Cl2	C28	1.726165
S3	O6	1.440210
S3	O4	1.666790
S3	O5	1.444884
S3	C14	1.745074
O4	C11	1.346885
O7	C13	1.219986
N8	N9	1.340807
N8	C11	1.333004
N8	C17	1.445749
N9	C12	1.314188
C10	C12	1.418035
C10	C13	1.449765
C10	C11	1.387952
C12	C16	1.484450
C13	C15	1.494670
C14	C19	1.393559
C14	C18	1.386885
C15	C24	1.392172
C15	C23	1.393622
C16	H31	1.088346
C16	H29	1.089981
C16	H30	1.089709
C17	H32	1.086621
C17	H33	1.084808
C17	H34	1.085622
C18	H35	1.081093
C18	C21	1.384690
C19	C22	1.380303
C19	H36	1.081755
C20	C22	1.397087
C20	C25	1.494836
C20	C21	1.391741
C21	H37	1.082207
C22	H38	1.082676
C23	C26	1.385085
C24	H39	1.081642
C24	C27	1.382114
C25	H42	1.088277
C25	H40	1.090977
C25	H41	1.090725
C26	C28	1.385282
C26	H43	1.081115
C27	H44	1.080756
C27	C28	1.384047

Solvation input


CPCM Dielectric	-0.03779514Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2462.77446177	Eh
Nuclear Repulsion	3388.15271748	Eh
Electronic Energy	-5850.92717925	Eh
One Electron Energy	-10122.43693378	Eh
Two Electron Energy	4271.50975453	Eh
Potential Energy	-4918.61235738	Eh
Kinetic Energy	2455.83789561	Eh
Virial Ratio	2.00282452
Dispersion correction	-0.032549266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.25257	-0.82430	-2.07686
y	-12.53596	12.21307	-0.32290
z	24.21495	-23.40477	0.81018
μ [Debye]			5.72555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2462.77446177	Eh
Final Single Point Energy	-2462.80701104
CPCM Dielectric	-0.03779514	Eh
Nuclear Repulsion	3388.15271748	Eh
Dispersion correction	-0.032549266	Eh

Report data

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