pyrazolynate_CONF21_gas

Title:	pyrazolynate_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376848
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_CONF21_gas
Cl	1.624969	2.143429	-1.603923
Cl	-3.622407	2.413725	-2.494486
S	0.402605	-2.293357	-0.818154
O	1.253446	-0.864873	-0.936300
O	1.255410	-3.232496	-0.133452
O	-0.057921	-2.491329	-2.163147
O	0.725975	1.806997	2.468573
N	3.336555	-1.020244	0.138523
N	4.005329	-0.494893	1.171437
C	1.949250	0.413127	1.063996
C	2.104029	-0.513261	0.045168
C	3.193407	0.361346	1.746352
C	0.839781	1.303508	1.370875
C	-0.941002	-1.870986	0.230299
C	-0.210263	1.588860	0.338376
C	3.632457	1.147392	2.929062
C	3.988820	-1.994698	-0.701509
C	-2.177716	-1.603253	-0.332560
C	-0.760032	-1.876682	1.609451
C	-3.098274	-1.322237	1.886298
C	-3.249179	-1.339679	0.504318
C	-1.838037	-1.587661	2.423320
C	0.025629	1.926137	-0.992761
C	-1.530413	1.592787	0.780054
C	-4.254121	-1.017803	2.790215
C	-1.019417	2.178796	-1.868486
C	-2.587785	1.847033	-0.070770
C	-2.320642	2.121413	-1.401483
H	4.679709	0.940117	3.139016
H	3.514528	2.217368	2.761076
H	3.042182	0.901124	3.810429
H	5.008132	-1.661367	-0.875785
H	4.002617	-2.971473	-0.223835
H	3.473447	-2.072727	-1.654092
H	-2.310972	-1.606094	-1.405221
H	0.202084	-2.108890	2.044862
H	-4.219277	-1.138393	0.067937
H	-1.699644	-1.579016	3.497372
H	-1.726078	1.380425	1.821905
H	-4.481848	-1.866319	3.436780
H	-4.031988	-0.170773	3.440986
H	-5.155595	-0.779542	2.228466
H	-0.814676	2.435181	-2.897996
H	-3.605021	1.829303	0.293681

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	1.725869
Cl2	C28	1.724730
S3	O6	1.435369
S3	O4	1.666870
S3	O5	1.441553
S3	C14	1.755828
O4	C11	1.345512
O7	C13	1.213010
N8	N9	1.337970
N8	C11	1.335989
N8	C17	1.442451
N9	C12	1.312589
C10	C12	1.419936
C10	C13	1.455292
C10	C11	1.385699
C12	C16	1.486417
C13	C15	1.500024
C14	C19	1.390986
C14	C18	1.384902
C15	C24	1.392081
C15	C23	1.393315
C16	H29	1.088017
C16	H30	1.089484
C16	H31	1.088981
C17	H33	1.087406
C17	H34	1.085869
C17	H32	1.086498
C18	H35	1.080910
C18	C21	1.384871
C19	C22	1.381308
C19	H36	1.081282
C20	C22	1.395364
C20	C25	1.498575
C20	C21	1.390304
C21	H37	1.082605
C22	H38	1.082966
C23	C26	1.386669
C24	H39	1.081127
C24	C27	1.380789
C25	H42	1.088570
C25	H40	1.090819
C25	H41	1.091011
C26	C28	1.383680
C26	H43	1.080529
C27	H44	1.080698
C27	C28	1.384719

Total SCF energy

	Value	Units
Total Energy	-2462.75406608	Eh
Nuclear Repulsion	3396.83519810	Eh
Electronic Energy	-5859.58926418	Eh
One Electron Energy	-10139.57186690	Eh
Two Electron Energy	4279.98260272	Eh
Potential Energy	-4918.64960730	Eh
Kinetic Energy	2455.89554122	Eh
Virial Ratio	2.00279268
Dispersion correction	-0.032803057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89880	-0.44963	-1.34843
y	-12.00176	11.70678	-0.29498
z	23.72910	-23.18421	0.54489
μ [Debye]			3.77195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2462.75406608	Eh
Final Single Point Energy	-2462.78686914
Nuclear Repulsion	3396.8351981	Eh
Dispersion correction	-0.032803057	Eh

Report data

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