pyrazolynate_CONF29_gas

Title:	pyrazolynate_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376847
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_CONF29_gas
Cl	-0.330504	1.003978	2.100090
Cl	-2.760564	5.497752	0.579739
S	1.114792	-3.262088	-0.234923
O	1.951979	-2.083185	-1.069530
O	1.537112	-3.178020	1.141829
O	1.331697	-4.427891	-1.043476
O	-0.050328	0.013109	-1.926410
N	3.462435	-0.848542	0.204468
N	3.651413	0.380486	0.691961
C	1.656463	0.277764	-0.345621
C	2.296602	-0.950891	-0.437485
C	2.581633	1.076207	0.379832
C	0.391943	0.624278	-0.978972
C	-0.528199	-2.680951	-0.398301
C	-0.363118	1.831765	-0.500739
C	2.521992	2.521239	0.738504
C	4.446895	-1.875812	0.439191
C	-1.116289	-2.011270	0.659989
C	-1.178246	-2.826506	-1.617074
C	-3.043630	-1.571856	-0.728550
C	-2.374838	-1.459441	0.483784
C	-2.432066	-2.273641	-1.768233
C	-0.741771	2.083447	0.813775
C	-0.778108	2.737154	-1.475532
C	-4.386895	-0.940824	-0.933035
C	-1.486262	3.203683	1.152418
C	-1.500860	3.871805	-1.161865
C	-1.851323	4.095997	0.160255
H	3.519419	2.866502	1.003196
H	2.156418	3.130986	-0.086526
H	1.872816	2.702880	1.594631
H	4.296693	-2.338169	1.412690
H	4.378087	-2.639487	-0.330415
H	5.430963	-1.418406	0.402421
H	-0.604145	-1.914754	1.605876
H	-0.707994	-3.349709	-2.437975
H	-2.835057	-0.925586	1.305138
H	-2.941558	-2.371627	-2.718595
H	-0.515787	2.544244	-2.507160
H	-4.330729	-0.152858	-1.685472
H	-5.120169	-1.669203	-1.280651
H	-4.767890	-0.495145	-0.015983
H	-1.778068	3.372861	2.179170
H	-1.794714	4.569513	-1.933049

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	1.728873
Cl2	C28	1.722673
S3	O4	1.669510
S3	O6	1.435236
S3	O5	1.442521
S3	C14	1.750381
O4	C11	1.341766
O7	C13	1.211103
N8	C17	1.442061
N8	C11	1.334820
N8	N9	1.335617
N9	C12	1.313728
C10	C12	1.421173
C10	C13	1.456096
C10	C11	1.388456
C12	C16	1.490074
C13	C15	1.502281
C14	C18	1.383582
C14	C19	1.388940
C15	C24	1.393617
C15	C23	1.390924
C16	H29	1.088177
C16	H31	1.089668
C16	H30	1.089087
C17	H34	1.085800
C17	H32	1.088134
C17	H33	1.086383
C18	H35	1.079958
C18	C21	1.385463
C19	C22	1.378613
C19	H36	1.081091
C20	C25	1.498124
C20	C21	1.389127
C20	C22	1.395512
C21	H37	1.082324
C22	H38	1.082761
C23	C26	1.387038
C24	H39	1.081796
C24	C27	1.381373
C25	H41	1.090442
C25	H40	1.090966
C25	H42	1.088472
C26	C28	1.383431
C26	H43	1.080737
C27	C28	1.386033
C27	H44	1.080681

Total SCF energy

	Value	Units
Total Energy	-2462.75391476	Eh
Nuclear Repulsion	3329.37280414	Eh
Electronic Energy	-5792.12671890	Eh
One Electron Energy	-10005.15880727	Eh
Two Electron Energy	4213.03208837	Eh
Potential Energy	-4918.65070570	Eh
Kinetic Energy	2455.89679095	Eh
Virial Ratio	2.00279211
Dispersion correction	-0.031108931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.61380	-1.60682	-0.99302
y	-7.97891	9.04290	1.06400
z	-6.45099	6.26514	-0.18585
μ [Debye]			3.72937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2462.75391476	Eh
Final Single Point Energy	-2462.78502369
Nuclear Repulsion	3329.37280414	Eh
Dispersion correction	-0.031108931	Eh

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