pyrazolynate_CONF4_water

Title:	pyrazolynate_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/296929
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H16Cl2N2O4S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

44
pyrazolynate_CONF4_water
Cl	-0.664650	2.192359	2.227179
Cl	-3.897475	1.596856	-1.969530
S	0.635185	-2.404799	0.150431
O	1.238858	-1.227648	-0.873271
O	1.497940	-2.426848	1.309800
O	0.501387	-3.567341	-0.693702
O	2.006148	2.730317	0.882233
N	3.568743	-1.192420	-0.696940
N	4.570984	-0.384296	-0.325447
C	2.607098	0.682997	-0.060034
C	2.384240	-0.600913	-0.543647
C	4.021826	0.744311	0.061053
C	1.668548	1.746678	0.246767
C	-0.942246	-1.764013	0.540870
C	0.271500	1.649535	-0.270971
C	4.865981	1.871508	0.529491
C	3.846898	-2.544114	-1.125716
C	-1.957574	-1.851031	-0.408086
C	-1.164389	-1.236518	1.804254
C	-3.471791	-0.851540	1.190805
C	-3.213830	-1.389699	-0.071919
C	-2.436387	-0.789388	2.118508
C	-0.837024	1.905787	0.533994
C	0.056027	1.397070	-1.622539
C	-4.837513	-0.345890	1.529886
C	-2.121661	1.890376	0.018391
C	-1.216848	1.390187	-2.165133
C	-2.294736	1.634560	-1.331310
H	4.674067	2.780062	-0.040724
H	4.677395	2.100688	1.578033
H	5.919247	1.618615	0.422578
H	3.071927	-2.891476	-1.802816
H	4.791471	-2.545742	-1.660386
H	3.918360	-3.218210	-0.274201
H	-1.780607	-2.267224	-1.390951
H	-0.372228	-1.172284	2.537154
H	-4.007999	-1.442638	-0.805221
H	-2.619187	-0.372984	3.100329
H	0.901365	1.221778	-2.275291
H	-5.511325	-1.174034	1.757986
H	-4.816467	0.311656	2.397230
H	-5.272661	0.200625	0.693348
H	-2.971654	2.075063	0.660546
H	-1.359463	1.197117	-3.219019

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	1.725894
Cl2	C28	1.725549
S3	C14	1.746808
S3	O4	1.672744
S3	O5	1.445327
S3	O6	1.442902
O4	C11	1.346606
O7	C13	1.218744
N8	C17	1.445094
N8	N9	1.339985
N8	C11	1.332827
N9	C12	1.313282
C10	C13	1.451351
C10	C12	1.421224
C10	C11	1.389954
C12	C16	1.484118
C13	C15	1.493061
C14	C18	1.392473
C14	C19	1.386989
C15	C23	1.393721
C15	C24	1.391727
C16	H30	1.089738
C16	H29	1.089700
C16	H31	1.088464
C17	H34	1.088389
C17	H32	1.086142
C17	H33	1.085400
C18	C21	1.379860
C18	H35	1.081923
C19	C22	1.384435
C19	H36	1.081105
C20	C25	1.495277
C20	C21	1.396650
C20	C22	1.391602
C21	H37	1.082238
C22	H38	1.082026
C23	C26	1.384332
C24	C27	1.383715
C24	H39	1.082316
C25	H40	1.091730
C25	H42	1.089875
C25	H41	1.088621
C26	C28	1.384590
C26	H43	1.081185
C27	C28	1.384493
C27	H44	1.080875

Solvation input


CPCM Dielectric	-0.03872879Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2462.77407071	Eh
Nuclear Repulsion	3393.34773435	Eh
Electronic Energy	-5856.12180506	Eh
One Electron Energy	-10132.82183102	Eh
Two Electron Energy	4276.70002596	Eh
Potential Energy	-4918.60503724	Eh
Kinetic Energy	2455.83096653	Eh
Virial Ratio	2.00282719
Dispersion correction	-0.033733869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.55972	-8.07450	-2.51478
y	-8.51124	7.86409	-0.64715
z	0.57975	-1.73680	-1.15704
μ [Debye]			7.22590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2462.77407071	Eh
CPCM Dielectric	-0.03872879	Eh
Nuclear Repulsion	3393.34773435	Eh
Dispersion correction	-0.033733869	Eh

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