pyrazolynate_CONF49_water

Title:	pyrazolynate_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376814
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_CONF49_water
Cl	1.757444	1.730247	2.338940
Cl	-2.942496	4.231965	1.869990
S	-1.183965	-0.519817	-0.595946
O	0.088852	-0.478913	0.487482
O	-0.702168	0.013282	-1.848425
O	-2.235583	0.129033	0.144474
O	2.547430	2.511682	-1.489781
N	2.033108	-1.708786	0.049115
N	3.256047	-1.553337	-0.481482
C	2.145961	0.397701	-0.577564
C	1.341974	-0.571343	0.005125
C	3.342416	-0.302238	-0.875316
C	1.866456	1.804593	-0.767429
C	-1.468774	-2.236218	-0.741104
C	0.686688	2.402594	-0.065393
C	4.576672	0.212826	-1.518350
C	1.638317	-2.996356	0.574348
C	-2.203969	-2.885868	0.244089
C	-0.907711	-2.926558	-1.808088
C	-1.828840	-4.977420	-0.913950
C	-2.379520	-4.252915	0.144541
C	-1.092748	-4.295419	-1.881328
C	0.536421	2.405759	1.317217
C	-0.292445	3.024797	-0.833290
C	-2.049010	-6.452076	-1.023423
C	-0.570469	2.972691	1.925754
C	-1.414307	3.588279	-0.253121
C	-1.544124	3.546625	1.125232
H	4.386362	0.527588	-2.544391
H	4.975772	1.074744	-0.983814
H	5.342278	-0.560467	-1.538035
H	1.465247	-3.702997	-0.234314
H	2.431697	-3.372135	1.215213
H	0.733748	-2.897431	1.165831
H	-2.636993	-2.346367	1.075582
H	-0.333063	-2.420046	-2.571308
H	-2.951383	-4.767381	0.906130
H	-0.657614	-4.841060	-2.708782
H	-0.188251	3.049609	-1.909970
H	-1.224021	-6.942857	-1.537502
H	-2.171118	-6.912543	-0.044179
H	-2.956601	-6.657890	-1.594611
H	-0.665455	2.969273	3.002705
H	-2.174018	4.048373	-0.868959

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	1.729489
Cl2	C28	1.726210
S3	O6	1.440531
S3	O5	1.443962
S3	C14	1.745915
S3	O4	1.671991
O4	C11	1.345930
O7	C13	1.218808
N8	C17	1.445533
N8	N9	1.342117
N8	C11	1.331682
N9	C12	1.314463
C10	C13	1.446899
C10	C11	1.387432
C10	C12	1.417771
C12	C16	1.483972
C13	C15	1.497435
C14	C18	1.390382
C14	C19	1.389178
C15	C23	1.390755
C15	C24	1.391224
C16	H30	1.089914
C16	H29	1.089979
C16	H31	1.088358
C17	H33	1.086908
C17	H34	1.085303
C17	H32	1.087763
C18	H35	1.081643
C18	C21	1.381863
C19	H36	1.081332
C19	C22	1.383251
C20	C25	1.495015
C20	C21	1.395908
C20	C22	1.393835
C21	H37	1.082460
C22	H38	1.082472
C23	C26	1.384534
C24	H39	1.081994
C24	C27	1.382998
C25	H41	1.088972
C25	H42	1.091942
C25	H40	1.088922
C26	H43	1.081137
C26	C28	1.385005
C27	H44	1.080788
C27	C28	1.385079

Solvation input


CPCM Dielectric	-0.04192963Eh
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	-2462.77544566	Eh
Nuclear Repulsion	3315.43135466	Eh
Electronic Energy	-5778.20680032	Eh
One Electron Energy	-9978.40252661	Eh
Two Electron Energy	4200.19572629	Eh
Potential Energy	-4918.61730222	Eh
Kinetic Energy	2455.84185655	Eh
Virial Ratio	2.00282330
Dispersion correction	-0.030313339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.89354	-6.25706	-1.36352
y	-39.95308	35.19232	-4.76076
z	-14.28874	14.70185	0.41311
μ [Debye]			12.63116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2462.77544566	Eh
Final Single Point Energy	-2462.805759
CPCM Dielectric	-0.04192963	Eh
Nuclear Repulsion	3315.43135466	Eh
Dispersion correction	-0.030313339	Eh

Report data

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