pyrazolynate_CONF46_octanol

Title:	pyrazolynate_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376831
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_octanol
Cl	1.611110	1.826988	2.377754
Cl	-3.044565	4.270637	1.418289
S	-1.089151	-0.525577	-0.555665
O	0.172496	-0.507309	0.540023
O	-0.564397	-0.079761	-1.824297
O	-2.112955	0.200726	0.149062
O	2.706650	2.467471	-1.403699
N	2.129650	-1.726738	0.167991
N	3.374584	-1.568160	-0.303191
C	2.261492	0.378491	-0.460495
C	1.436389	-0.591514	0.090955
C	3.475629	-0.317831	-0.694148
C	1.980769	1.778451	-0.712553
C	-1.480639	-2.227158	-0.632500
C	0.741522	2.387442	-0.131721
C	4.743683	0.195323	-1.271582
C	1.723713	-3.012099	0.686521
C	-0.909604	-3.014410	-1.626095
C	-2.352176	-2.760837	0.307321
C	-2.096005	-4.928359	-0.738084
C	-1.222515	-4.360048	-1.666495
C	-2.651405	-4.110374	0.244258
C	0.474842	2.447010	1.230968
C	-0.172916	2.970193	-1.004070
C	-2.418456	-6.387622	-0.801083
C	-0.681904	3.029891	1.720448
C	-1.341476	3.549303	-0.544509
C	-1.587155	3.563367	0.818826
H	4.613232	0.510699	-2.306929
H	5.116815	1.056015	-0.716137
H	5.506103	-0.582080	-1.247621
H	1.579715	-3.722911	-0.125042
H	2.499963	-3.381829	1.352428
H	0.799621	-2.915926	1.248635
H	-0.234097	-2.597600	-2.361319
H	-2.800560	-2.146742	1.077000
H	-0.783408	-4.978380	-2.439648
H	-3.338790	-4.529829	0.967845
H	0.022603	2.953239	-2.068266
H	-3.239222	-6.648704	-0.135057
H	-2.691884	-6.688760	-1.812818
H	-1.552610	-6.987283	-0.513128
H	-0.868886	3.067531	2.784643
H	-2.047142	3.978336	-1.242102

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	1.729350
Cl2	C28	1.727319
S3	C14	1.747725
S3	O5	1.443449
S3	O6	1.439559
S3	O4	1.671113
O4	C11	1.343941
O7	C13	1.216279
N8	C17	1.444234
N8	N9	1.340530
N8	C11	1.332396
N9	C12	1.313918
C10	C13	1.449906
C10	C11	1.387733
C10	C12	1.419009
C12	C16	1.484829
C13	C15	1.497988
C14	C19	1.388400
C14	C18	1.390352
C15	C23	1.389816
C15	C24	1.391685
C16	H30	1.090201
C16	H29	1.090148
C16	H31	1.089134
C17	H33	1.087518
C17	H34	1.085895
C17	H32	1.088404
C18	H35	1.081940
C18	C21	1.382131
C19	C22	1.383750
C19	H36	1.081927
C20	C22	1.393759
C20	C21	1.395675
C20	C25	1.495791
C21	H37	1.083012
C22	H38	1.082598
C23	C26	1.384703
C24	H39	1.082141
C24	C27	1.382786
C25	H41	1.090438
C25	H42	1.091879
C25	H40	1.088766
C26	C28	1.384557
C26	H43	1.081152
C27	C28	1.385366
C27	H44	1.081050

Solvation input


CPCM Dielectric	-0.03478672Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2462.78180567	Eh
Nuclear Repulsion	3311.10612753	Eh
Electronic Energy	-5773.88793320	Eh
One Electron Energy	-9969.71148280	Eh
Two Electron Energy	4195.82354960	Eh
Potential Energy	-4918.61707344	Eh
Kinetic Energy	2455.83526777	Eh
Virial Ratio	2.00282858
Dispersion correction	-0.030064129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.51556	-6.00755	-1.49200
y	-40.12985	35.62466	-4.50519
z	-12.31238	12.69653	0.38415
μ [Debye]			12.10237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2462.78180567	Eh
Final Single Point Energy	-2462.8118698
CPCM Dielectric	-0.03478672	Eh
Nuclear Repulsion	3311.10612753	Eh
Dispersion correction	-0.030064129	Eh

Report data

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