pyrazolynate_CONF49_octanol

Title:	pyrazolynate_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376830
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_octanol
Cl	1.773599	1.753552	2.334394
Cl	-2.939919	4.234370	1.878410
S	-1.183635	-0.517158	-0.582223
O	0.091108	-0.478576	0.501078
O	-0.700581	0.015607	-1.833219
O	-2.236983	0.118548	0.164838
O	2.535886	2.502547	-1.508440
N	2.033249	-1.707503	0.060964
N	3.250833	-1.556380	-0.479339
C	2.141888	0.395355	-0.578246
C	1.341878	-0.569022	0.016194
C	3.335456	-0.308139	-0.881787
C	1.860968	1.803143	-0.777640
C	-1.462251	-2.236980	-0.734343
C	0.685657	2.404726	-0.068608
C	4.565402	0.197660	-1.542058
C	1.656285	-2.982849	0.624032
C	-2.215531	-2.890431	0.233857
C	-0.888732	-2.923364	-1.796940
C	-1.829363	-4.977521	-0.929519
C	-2.392616	-4.257005	0.124848
C	-1.077786	-4.291366	-1.881890
C	0.542639	2.415480	1.314592
C	-0.300450	3.019689	-0.833575
C	-2.055830	-6.450663	-1.052847
C	-0.563597	2.981026	1.926226
C	-1.420662	3.583177	-0.250324
C	-1.543543	3.548379	1.128901
H	4.366559	0.505004	-2.568994
H	4.975103	1.062590	-1.019997
H	5.326771	-0.580688	-1.562511
H	1.474855	-3.711861	-0.163479
H	2.464111	-3.336440	1.260491
H	0.760189	-2.874890	1.227594
H	-2.661364	-2.353647	1.060710
H	-0.302401	-2.414161	-2.549681
H	-2.979479	-4.773161	0.874145
H	-0.632648	-4.832743	-2.707182
H	-0.202353	3.039064	-1.911085
H	-1.230623	-6.942737	-1.566151
H	-2.184142	-6.920714	-0.078481
H	-2.961713	-6.649015	-1.630036
H	-0.652928	2.982517	3.003862
H	-2.185134	4.037754	-0.864797

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	1.730147
Cl2	C28	1.726909
S3	O6	1.439362
S3	O5	1.442973
S3	C14	1.748873
S3	O4	1.673320
O4	C11	1.344514
O7	C13	1.216038
N8	C17	1.444180
N8	N9	1.340625
N8	C11	1.332718
N9	C12	1.314242
C10	C13	1.449324
C10	C11	1.386866
C10	C12	1.418325
C12	C16	1.484775
C13	C15	1.498661
C14	C18	1.389907
C14	C19	1.388942
C15	C23	1.390616
C15	C24	1.391316
C16	H30	1.090186
C16	H29	1.090228
C16	H31	1.089003
C17	H33	1.087515
C17	H34	1.085786
C17	H32	1.088370
C18	H35	1.081938
C18	C21	1.382305
C19	H36	1.081522
C19	C22	1.383614
C20	C25	1.495542
C20	C21	1.395739
C20	C22	1.393803
C21	H37	1.082715
C22	H38	1.082748
C23	C26	1.384809
C24	H39	1.082140
C24	C27	1.382959
C25	H41	1.089404
C25	H42	1.092298
C25	H40	1.089305
C26	H43	1.081333
C26	C28	1.384887
C27	H44	1.081034
C27	C28	1.385125

Solvation input


CPCM Dielectric	-0.03470231Eh
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	-2462.78157160	Eh
Nuclear Repulsion	3314.56039457	Eh
Electronic Energy	-5777.34196617	Eh
One Electron Energy	-9976.54907559	Eh
Two Electron Energy	4199.20710943	Eh
Potential Energy	-4918.61771794	Eh
Kinetic Energy	2455.83614634	Eh
Virial Ratio	2.00282813
Dispersion correction	-0.030272435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.85478	-6.17206	-1.31728
y	-40.01878	35.51552	-4.50326
z	-14.33970	14.68001	0.34031
μ [Debye]			11.95737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2462.7815716	Eh
Final Single Point Energy	-2462.81184403
CPCM Dielectric	-0.03470231	Eh
Nuclear Repulsion	3314.56039457	Eh
Dispersion correction	-0.030272435	Eh

Report data

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