pyrazolynate_CONF38_gas

Title:	pyrazolynate_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376841
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_CONF38_gas
Cl	-0.649044	1.749533	2.883300
Cl	-3.793006	2.071653	-1.399432
S	0.654480	-2.496109	-0.583574
O	1.345522	-1.068472	-1.113884
O	1.643842	-3.168678	0.220402
O	0.123411	-3.056061	-1.794356
O	2.073522	2.205688	1.775882
N	3.659795	-1.126354	-0.791219
N	4.637301	-0.474772	-0.153550
C	2.654651	0.491115	0.314145
C	2.461168	-0.594218	-0.531788
C	4.063830	0.495962	0.516703
C	1.724047	1.456936	0.891899
C	-0.648677	-1.918291	0.432946
C	0.334293	1.561206	0.343594
C	4.884509	1.424815	1.337171
C	3.988883	-2.266103	-1.611894
C	-1.859797	-1.576039	-0.148795
C	-0.460876	-1.863171	1.807671
C	-2.740249	-1.097904	2.051647
C	-2.895927	-1.164723	0.670383
C	-1.512273	-1.455706	2.604461
C	-0.776850	1.754088	1.165155
C	0.133979	1.590016	-1.032760
C	-3.848746	-0.618927	2.937337
C	-2.043382	1.921924	0.630171
C	-1.120304	1.765479	-1.588984
C	-2.204629	1.918310	-0.743648
H	4.631307	1.349087	2.393475
H	5.938437	1.185268	1.210703
H	4.723308	2.463068	1.050129
H	4.135528	-3.153817	-1.000862
H	3.196213	-2.455658	-2.330909
H	4.905731	-2.041104	-2.149275
H	-1.999506	-1.632323	-1.219259
H	0.484948	-2.142930	2.250146
H	-3.840038	-0.882308	0.221705
H	-1.373520	-1.407709	3.676733
H	0.985267	1.494350	-1.693013
H	-3.558220	0.302034	3.446197
H	-4.760360	-0.420488	2.376504
H	-4.084928	-1.352268	3.708903
H	-2.895273	2.052867	1.282036
H	-1.249166	1.784965	-2.661698

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	1.722898
Cl2	C28	1.725256
S3	O5	1.441376
S3	O4	1.672398
S3	C14	1.750830
S3	O6	1.435818
O4	C11	1.344775
O7	C13	1.210036
N8	N9	1.336675
N8	C11	1.336854
N8	C17	1.442510
N9	C12	1.311653
C10	C13	1.460354
C10	C12	1.423671
C10	C11	1.389599
C12	C16	1.486422
C13	C15	1.497640
C14	C18	1.386496
C14	C19	1.388588
C15	C24	1.391153
C15	C23	1.395279
C16	H31	1.089196
C16	H30	1.088182
C16	H29	1.088864
C17	H34	1.086284
C17	H32	1.087613
C17	H33	1.086848
C18	C21	1.383401
C18	H35	1.081009
C19	C22	1.380702
C19	H36	1.081033
C20	C25	1.497542
C20	C21	1.391614
C20	C22	1.393395
C21	H37	1.082781
C22	H38	1.082277
C23	C26	1.385092
C24	H39	1.081562
C24	C27	1.383256
C25	H40	1.091564
C25	H41	1.088555
C25	H42	1.090360
C26	C28	1.383254
C26	H43	1.080644
C27	H44	1.080602
C27	C28	1.383369

Total SCF energy

	Value	Units
Total Energy	-2462.75368942	Eh
Nuclear Repulsion	3392.55297943	Eh
Electronic Energy	-5855.30666885	Eh
One Electron Energy	-10130.99527696	Eh
Two Electron Energy	4275.68860811	Eh
Potential Energy	-4918.65718409	Eh
Kinetic Energy	2455.90349467	Eh
Virial Ratio	2.00278928
Dispersion correction	-0.033540272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.02260	-10.25038	-1.22778
y	-8.81464	8.63047	-0.18417
z	4.04767	-4.13734	-0.08967
μ [Debye]			3.16391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2462.75368942	Eh
Final Single Point Energy	-2462.78722969
Nuclear Repulsion	3392.55297943	Eh
Dispersion correction	-0.033540272	Eh

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