pyrazolynate_CONF13_octanol

Title:	pyrazolynate_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376838
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_CONF13_octanol
Cl	0.731780	1.769356	2.058996
Cl	-4.111672	1.927457	-0.177604
S	0.456730	-2.060728	-0.552645
O	1.104484	-1.051646	0.604449
O	0.852686	-3.396152	-0.174425
O	0.825776	-1.543228	-1.848837
O	2.295745	2.493853	-1.613776
N	3.436309	-1.126526	0.820453
N	4.520656	-0.394656	0.528999
C	2.687444	0.643201	-0.252414
C	2.327124	-0.535327	0.378596
C	4.100805	0.664025	-0.126290
C	1.840549	1.641391	-0.874526
C	-1.236053	-1.799040	-0.206583
C	0.360765	1.626551	-0.633824
C	5.061798	1.688300	-0.606363
C	3.564742	-2.314152	1.635575
C	-1.708375	-1.987070	1.087827
C	-2.090831	-1.501866	-1.258191
C	-3.951997	-1.559626	0.287165
C	-3.062530	-1.847061	1.323815
C	-3.446411	-1.393616	-0.999512
C	-0.230436	1.697618	0.623603
C	-0.472754	1.654865	-1.749552
C	-5.420813	-1.454699	0.548694
C	-1.606253	1.775132	0.775458
C	-1.847226	1.731290	-1.626396
C	-2.400629	1.794807	-0.357636
H	4.809763	2.680247	-0.230623
H	6.067577	1.442304	-0.269089
H	5.073044	1.747618	-1.694726
H	2.907087	-3.101624	1.282006
H	4.590866	-2.659878	1.559727
H	3.336536	-2.092325	2.677175
H	-1.042825	-2.227506	1.906831
H	-1.720265	-1.360338	-2.264194
H	-3.435809	-1.972982	2.332332
H	-4.119498	-1.165099	-1.816117
H	-0.035655	1.609212	-2.738498
H	-5.907837	-2.417377	0.376831
H	-5.625957	-1.166288	1.578924
H	-5.896249	-0.731050	-0.111996
H	-2.044542	1.840086	1.761740
H	-2.474541	1.742858	-2.506780

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	1.729555
Cl2	C28	1.725594
S3	O5	1.443326
S3	O6	1.443646
S3	O4	1.666343
S3	C14	1.747499
O4	C11	1.346270
O7	C13	1.216711
N8	N9	1.340294
N8	C17	1.446159
N8	C11	1.332308
N9	C12	1.313957
C10	C12	1.419130
C10	C13	1.449358
C10	C11	1.384533
C12	C16	1.484290
C13	C15	1.499306
C14	C19	1.387385
C14	C18	1.390662
C15	C24	1.392984
C15	C23	1.391291
C16	H30	1.088972
C16	H31	1.090036
C16	H29	1.090257
C17	H33	1.085454
C17	H34	1.089135
C17	H32	1.085188
C18	C21	1.381676
C18	H35	1.082374
C19	H36	1.081384
C19	C22	1.384280
C20	C22	1.392377
C20	C21	1.395856
C20	C25	1.495603
C21	H37	1.082728
C22	H38	1.082640
C23	C26	1.386341
C24	H39	1.082199
C24	C27	1.382093
C25	H41	1.089330
C25	H40	1.092464
C25	H42	1.089137
C26	H43	1.081235
C26	C28	1.383952
C27	C28	1.385656
C27	H44	1.081080

Solvation input


CPCM Dielectric	-0.03170717Eh
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	-2462.77742271	Eh
Nuclear Repulsion	3406.19264915	Eh
Electronic Energy	-5868.97007186	Eh
One Electron Energy	-10159.03163312	Eh
Two Electron Energy	4290.06156126	Eh
Potential Energy	-4918.63141778	Eh
Kinetic Energy	2455.85399507	Eh
Virial Ratio	2.00281915
Dispersion correction	-0.033479314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.29575	-2.81662	-3.11238
y	-11.92022	10.87355	-1.04667
z	-0.72799	2.07101	1.34301
μ [Debye]			9.01750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2462.77742271	Eh
Final Single Point Energy	-2462.81090202
CPCM Dielectric	-0.03170717	Eh
Nuclear Repulsion	3406.19264915	Eh
Dispersion correction	-0.033479314	Eh

Report data

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