pyrazolynate_CONF13_gas

Title:	pyrazolynate_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376849
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_CONF13_gas
Cl	0.604073	1.724470	1.990967
Cl	-4.127791	2.068878	-0.442220
S	0.477070	-2.106315	-0.522436
O	1.073971	-1.036004	0.612504
O	0.920507	-3.412082	-0.102241
O	0.790785	-1.591705	-1.830291
O	2.328610	2.444233	-1.677179
N	3.410132	-1.107452	0.864089
N	4.498020	-0.381182	0.577804
C	2.670121	0.646034	-0.237636
C	2.301171	-0.522044	0.400806
C	4.082601	0.667134	-0.094371
C	1.847002	1.631196	-0.918810
C	-1.223854	-1.897442	-0.157434
C	0.356541	1.650786	-0.720194
C	5.047708	1.684338	-0.585058
C	3.549948	-2.288341	1.680913
C	-1.709976	-2.284691	1.084143
C	-2.063347	-1.390131	-1.134847
C	-3.928166	-1.618330	0.386868
C	-3.056779	-2.127613	1.349233
C	-3.412720	-1.263381	-0.855193
C	-0.286205	1.708056	0.511958
C	-0.430015	1.755931	-1.865430
C	-5.392429	-1.479766	0.670979
C	-1.665958	1.823783	0.605413
C	-1.804676	1.878274	-1.799467
C	-2.412041	1.907680	-0.554379
H	4.780834	2.683538	-0.243148
H	6.046824	1.445744	-0.226163
H	5.063976	1.717834	-1.673515
H	2.689849	-2.937396	1.562745
H	4.439427	-2.822906	1.360480
H	3.659758	-2.014358	2.729496
H	-1.052404	-2.696999	1.837300
H	-1.674646	-1.099211	-2.099973
H	-3.440665	-2.412452	2.320670
H	-4.073591	-0.867191	-1.615134
H	0.056826	1.745426	-2.831094
H	-5.938311	-2.356174	0.316723
H	-5.588979	-1.382465	1.737552
H	-5.812250	-0.608312	0.170755
H	-2.143152	1.870800	1.573516
H	-2.394423	1.960111	-2.701637

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	1.726364
Cl2	C28	1.726952
S3	O5	1.441606
S3	O6	1.440043
S3	O4	1.670313
S3	C14	1.752141
O4	C11	1.347216
O7	C13	1.211651
N8	N9	1.339002
N8	C17	1.442653
N8	C11	1.336835
N9	C12	1.312768
C10	C12	1.419884
C10	C13	1.453295
C10	C11	1.381354
C12	C16	1.485567
C13	C15	1.503764
C14	C19	1.384720
C14	C18	1.388449
C15	C24	1.393302
C15	C23	1.390899
C16	H29	1.089277
C16	H31	1.089094
C16	H30	1.088102
C17	H34	1.089335
C17	H32	1.083977
C17	H33	1.086098
C18	C21	1.381602
C18	H35	1.081501
C19	H36	1.080366
C19	C22	1.383864
C20	C25	1.497994
C20	C22	1.390823
C20	C21	1.394572
C21	H37	1.082678
C22	H38	1.082233
C23	C26	1.387748
C24	H39	1.081495
C24	C27	1.381670
C25	H41	1.088888
C25	H40	1.091593
C25	H42	1.088993
C26	H43	1.080346
C26	C28	1.381592
C27	H44	1.080930
C27	C28	1.385641

Total SCF energy

	Value	Units
Total Energy	-2462.75282115	Eh
Nuclear Repulsion	3392.57390613	Eh
Electronic Energy	-5855.32672728	Eh
One Electron Energy	-10131.31473748	Eh
Two Electron Energy	4275.98801020	Eh
Potential Energy	-4918.65741917	Eh
Kinetic Energy	2455.90459802	Eh
Virial Ratio	2.00278847
Dispersion correction	-0.032663563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.15053	-2.31255	-2.16202
y	-12.00596	11.27243	-0.73353
z	0.38049	0.58885	0.96934
μ [Debye]			6.30448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2462.75282115	Eh
Final Single Point Energy	-2462.78548471
Nuclear Repulsion	3392.57390613	Eh
Dispersion correction	-0.032663563	Eh

Report data

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