pyrazolynate_CONF22_water

Title:	pyrazolynate_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376819
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_CONF22_water
Cl	1.789343	2.377888	-1.278795
Cl	-3.351889	2.771358	-2.638759
S	0.336600	-2.250073	-0.921256
O	1.195585	-0.818525	-0.967621
O	1.222814	-3.254375	-0.378182
O	-0.160355	-2.336704	-2.270532
O	0.549890	1.577151	2.585543
N	3.282096	-1.011089	0.099458
N	3.930351	-0.552200	1.179739
C	1.861267	0.321222	1.123537
C	2.043680	-0.521339	0.036697
C	3.095443	0.239543	1.815194
C	0.736258	1.176172	1.448753
C	-0.959898	-1.936798	0.203662
C	-0.226695	1.575009	0.378077
C	3.503871	0.940998	3.057689
C	3.962268	-1.904712	-0.811626
C	-2.223893	-1.637778	-0.283873
C	-0.710448	-2.042241	1.570333
C	-3.037852	-1.532652	1.992247
C	-3.255875	-1.449928	0.619912
C	-1.750663	-1.823438	2.450858
C	0.133787	2.093741	-0.864800
C	-1.583360	1.483095	0.675806
C	-4.148280	-1.309844	2.967832
C	-0.819891	2.468200	-1.796479
C	-2.555968	1.839359	-0.239616
C	-2.159574	2.322134	-1.474797
H	3.362233	2.018217	2.970458
H	2.921679	0.605369	3.915398
H	4.555176	0.753232	3.267720
H	4.023856	-2.908572	-0.399347
H	3.447368	-1.934073	-1.766066
H	4.966837	-1.526369	-0.977594
H	-2.418069	-1.556039	-1.344233
H	0.269539	-2.296657	1.950857
H	-4.246602	-1.226336	0.246169
H	-1.562721	-1.895074	3.514648
H	-1.888204	1.102995	1.641480
H	-4.307537	-2.194293	3.586136
H	-3.909165	-0.487791	3.643908
H	-5.084953	-1.075016	2.465871
H	-0.521189	2.876300	-2.752013
H	-3.602558	1.735895	0.009347

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	1.730028
Cl2	C28	1.725753
S3	O6	1.440491
S3	O4	1.670130
S3	O5	1.445312
S3	C14	1.744846
O4	C11	1.347679
O7	C13	1.219758
N8	C11	1.333217
N8	N9	1.340828
N8	C17	1.446122
N9	C12	1.314432
C10	C11	1.387229
C10	C12	1.417128
C10	C13	1.449948
C12	C16	1.484132
C13	C15	1.494221
C14	C19	1.393246
C14	C18	1.387367
C15	C24	1.391988
C15	C23	1.394193
C16	H31	1.088398
C16	H29	1.089987
C16	H30	1.089614
C17	H32	1.086969
C17	H33	1.084869
C17	H34	1.086208
C18	H35	1.081087
C18	C21	1.384594
C19	C22	1.380307
C19	H36	1.081619
C20	C22	1.397045
C20	C25	1.494811
C20	C21	1.392006
C21	H37	1.082228
C22	H38	1.082637
C23	C26	1.384827
C24	H39	1.081634
C24	C27	1.382349
C25	H42	1.088331
C25	H40	1.090831
C25	H41	1.090883
C26	C28	1.385484
C26	H43	1.081117
C27	H44	1.080758
C27	C28	1.384150

Solvation input


CPCM Dielectric	-0.03760326Eh
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	-2462.77441320	Eh
Nuclear Repulsion	3384.34049467	Eh
Electronic Energy	-5847.11490787	Eh
One Electron Energy	-10114.89834230	Eh
Two Electron Energy	4267.78343442	Eh
Potential Energy	-4918.60572536	Eh
Kinetic Energy	2455.83131215	Eh
Virial Ratio	2.00282719
Dispersion correction	-0.032370993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.58081	-0.41621	-1.99702
y	-14.62936	14.28509	-0.34427
z	23.79758	-23.02064	0.77694
μ [Debye]			5.51648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2462.7744132	Eh
Final Single Point Energy	-2462.8067842
CPCM Dielectric	-0.03760326	Eh
Nuclear Repulsion	3384.34049467	Eh
Dispersion correction	-0.032370993	Eh

Report data

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