pyrazolynate_CONF46_water

Title:	pyrazolynate_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376815
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_CONF46_water
Cl	1.600571	1.815323	2.382347
Cl	-3.027341	4.303550	1.406828
S	-1.106991	-0.516870	-0.553699
O	0.153820	-0.499650	0.541032
O	-0.585745	-0.059460	-1.820780
O	-2.129228	0.211284	0.154062
O	2.715955	2.459361	-1.391172
N	2.102010	-1.735589	0.167906
N	3.349744	-1.585913	-0.302888
C	2.252348	0.369914	-0.455838
C	1.418392	-0.595482	0.092132
C	3.460492	-0.335357	-0.691389
C	1.982162	1.770259	-0.703268
C	-1.493621	-2.217267	-0.637686
C	0.745260	2.386579	-0.128197
C	4.730671	0.173028	-1.266183
C	1.675811	-3.023783	0.666690
C	-0.927180	-2.994174	-1.641998
C	-2.338223	-2.764466	0.319120
C	-2.066827	-4.926176	-0.734035
C	-1.219496	-4.344310	-1.677792
C	-2.618679	-4.117867	0.258539
C	0.473663	2.446123	1.233535
C	-0.159732	2.978087	-1.004500
C	-2.363512	-6.390603	-0.789489
C	-0.679452	3.039458	1.718777
C	-1.325045	3.566862	-0.549276
C	-1.575222	3.582421	0.813309
H	4.600676	0.488057	-2.301363
H	5.104446	1.032714	-0.710217
H	5.491900	-0.604658	-1.242143
H	1.554882	-3.727593	-0.153748
H	2.427275	-3.401461	1.355108
H	0.735125	-2.927254	1.199381
H	-0.270636	-2.566737	-2.387349
H	-2.780705	-2.158465	1.097728
H	-0.786061	-4.956047	-2.458787
H	-3.283684	-4.550539	0.994494
H	0.039705	2.959104	-2.067591
H	-3.174429	-6.662377	-0.116384
H	-2.636755	-6.698767	-1.798635
H	-1.484293	-6.971455	-0.505325
H	-0.869135	3.080794	2.782126
H	-2.024192	4.002721	-1.248750

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	1.728467
Cl2	C28	1.726540
S3	C14	1.745820
S3	O5	1.444443
S3	O6	1.440869
S3	O4	1.669843
O4	C11	1.345302
O7	C13	1.219232
N8	C17	1.445640
N8	N9	1.341972
N8	C11	1.331510
N9	C12	1.314187
C10	C13	1.447476
C10	C11	1.388432
C10	C12	1.418627
C12	C16	1.483981
C13	C15	1.496824
C14	C19	1.388617
C14	C18	1.390353
C15	C23	1.389829
C15	C24	1.391689
C16	H30	1.089893
C16	H29	1.089835
C16	H31	1.088505
C17	H33	1.086857
C17	H34	1.085342
C17	H32	1.087700
C18	H35	1.081342
C18	C21	1.381882
C19	C22	1.383481
C19	H36	1.081322
C20	C22	1.393954
C20	C21	1.395427
C20	C25	1.495207
C21	H37	1.082609
C22	H38	1.082158
C23	C26	1.384623
C24	H39	1.081803
C24	C27	1.382693
C25	H41	1.089955
C25	H42	1.091405
C25	H40	1.088356
C26	C28	1.384588
C26	H43	1.080925
C27	C28	1.385449
C27	H44	1.080761

Solvation input


CPCM Dielectric	-0.04193689Eh
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	-2462.77558073	Eh
Nuclear Repulsion	3313.11883888	Eh
Electronic Energy	-5775.89441961	Eh
One Electron Energy	-9973.84230420	Eh
Two Electron Energy	4197.94788459	Eh
Potential Energy	-4918.61705475	Eh
Kinetic Energy	2455.84147403	Eh
Virial Ratio	2.00282352
Dispersion correction	-0.030163197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.59818	-6.12954	-1.53136
y	-40.23877	35.48669	-4.75208
z	-12.33180	12.77520	0.44341
μ [Debye]			12.74046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2462.77558073	Eh
Final Single Point Energy	-2462.80574393
CPCM Dielectric	-0.04193689	Eh
Nuclear Repulsion	3313.11883888	Eh
Dispersion correction	-0.030163197	Eh

Report data

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