pyrazolynate_CONF6_water

Title:	pyrazolynate_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376811
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_CONF6_water
Cl	-0.645934	2.167080	2.271565
Cl	-3.890045	1.633089	-1.926089
S	0.646447	-2.409038	0.167836
O	1.234247	-1.217382	-0.848959
O	1.517128	-2.435390	1.321409
O	0.514556	-3.566694	-0.683305
O	2.023456	2.728499	0.917462
N	3.567079	-1.185535	-0.704426
N	4.574867	-0.380604	-0.340345
C	2.615186	0.685343	-0.040599
C	2.385184	-0.594739	-0.531353
C	4.031409	0.745191	0.062242
C	1.680975	1.748422	0.279204
C	-0.931607	-1.776665	0.568884
C	0.282320	1.657617	-0.235570
C	4.881268	1.869252	0.528271
C	3.837858	-2.531331	-1.156570
C	-1.944960	-1.848337	-0.382857
C	-1.152776	-1.259996	1.837045
C	-3.455456	-0.851061	1.220955
C	-3.198604	-1.379959	-0.045581
C	-2.422265	-0.807103	2.152605
C	-0.824145	1.902863	0.575260
C	0.064243	1.424604	-1.590247
C	-4.817084	-0.336726	1.563162
C	-2.109914	1.895429	0.062194
C	-1.209774	1.426750	-2.130400
C	-2.285741	1.659555	-1.290739
H	5.933147	1.619247	0.402910
H	4.678984	2.782954	-0.030072
H	4.708431	2.088120	1.581887
H	3.050752	-2.868648	-1.824572
H	4.772767	-2.525169	-1.708037
H	3.924298	-3.217252	-0.315952
H	-1.769195	-2.255911	-1.369463
H	-0.361976	-1.208207	2.572439
H	-3.991022	-1.418257	-0.781642
H	-2.604754	-0.398178	3.137656
H	0.908404	1.257984	-2.246883
H	-5.280201	0.153557	0.707326
H	-5.475705	-1.154551	1.862560
H	-4.779638	0.372430	2.388509
H	-2.958675	2.071766	0.708227
H	-1.354536	1.250186	-3.186911

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	1.725984
Cl2	C28	1.725735
S3	O6	1.442915
S3	O5	1.445514
S3	O4	1.673148
S3	C14	1.746708
O4	C11	1.346556
O7	C13	1.218695
N8	N9	1.340189
N8	C17	1.445310
N8	C11	1.332618
N9	C12	1.313331
C10	C13	1.450917
C10	C12	1.421213
C10	C11	1.390090
C12	C16	1.484236
C13	C15	1.493142
C14	C18	1.392060
C14	C19	1.387117
C15	C24	1.391762
C15	C23	1.393505
C16	H29	1.088424
C16	H31	1.089900
C16	H30	1.089733
C17	H33	1.085453
C17	H32	1.086069
C17	H34	1.088392
C18	H35	1.081851
C18	C21	1.380129
C19	C22	1.384302
C19	H36	1.081134
C20	C25	1.495218
C20	C22	1.391901
C20	C21	1.396359
C21	H37	1.082210
C22	H38	1.082057
C23	C26	1.384375
C24	H39	1.082377
C24	C27	1.383795
C25	H42	1.088808
C25	H40	1.089638
C25	H41	1.091906
C26	C28	1.384550
C26	H43	1.081133
C27	H44	1.080901
C27	C28	1.384534

Solvation input


CPCM Dielectric	-0.03883719Eh
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	-2462.77411560	Eh
Nuclear Repulsion	3392.31927847	Eh
Electronic Energy	-5855.09339406	Eh
One Electron Energy	-10130.77206413	Eh
Two Electron Energy	4275.67867006	Eh
Potential Energy	-4918.60190536	Eh
Kinetic Energy	2455.82778976	Eh
Virial Ratio	2.00282851
Dispersion correction	-0.033696684	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.54511	-8.06915	-2.52404
y	-8.45003	7.81461	-0.63542
z	0.37143	-1.52934	-1.15790
μ [Debye]			7.24091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2462.7741156	Eh
Final Single Point Energy	-2462.80781228
CPCM Dielectric	-0.03883719	Eh
Nuclear Repulsion	3392.31927847	Eh
Dispersion correction	-0.033696684	Eh

Report data

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