pyrazolynate_CONF1_water

Title:	pyrazolynate_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376822
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_CONF1_water
Cl	1.141328	2.020292	2.055358
Cl	-4.106976	1.952801	1.050738
S	0.489594	-2.338518	0.229740
O	1.145908	-0.909850	0.797468
O	0.409003	-3.170645	1.405659
O	1.289370	-2.735116	-0.907593
O	1.780894	2.455519	-1.911092
N	3.462192	-1.003625	0.442542
N	4.434582	-0.346636	-0.208028
C	2.462056	0.666967	-0.581562
C	2.273310	-0.440672	0.233040
C	3.860358	0.657945	-0.829242
C	1.504859	1.651668	-1.035456
C	-1.109233	-1.850964	-0.266309
C	0.130087	1.689204	-0.448206
C	4.668129	1.601187	-1.641488
C	3.777132	-2.195177	1.198445
C	-2.104303	-1.719996	0.699105
C	-1.381353	-1.695156	-1.618318
C	-3.697665	-1.270151	-1.063889
C	-3.388951	-1.426165	0.289194
C	-2.679670	-1.408230	-2.003240
C	-0.141891	1.852894	0.906443
C	-0.944441	1.649019	-1.331723
C	-5.094651	-0.941083	-1.481167
C	-1.440652	1.941008	1.379310
C	-2.251024	1.728988	-0.887052
C	-2.483154	1.868968	0.470117
H	4.547832	2.629297	-1.300014
H	5.723052	1.341815	-1.573960
H	4.378467	1.571749	-2.691784
H	4.770815	-2.076462	1.618730
H	3.074581	-2.319783	2.017342
H	3.762696	-3.078761	0.563477
H	-1.893274	-1.848987	1.752161
H	-0.608659	-1.796966	-2.367665
H	-4.167407	-1.320259	1.033782
H	-2.900336	-1.284933	-3.055565
H	-0.757275	1.532064	-2.391074
H	-5.788135	-1.728970	-1.183321
H	-5.434079	-0.022185	-1.000710
H	-5.174035	-0.810758	-2.558765
H	-1.632675	2.074154	2.434945
H	-3.070088	1.682991	-1.590891

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	1.730514
Cl2	C28	1.726542
S3	O4	1.671573
S3	O6	1.445842
S3	O5	1.442815
S3	C14	1.743566
O4	C11	1.345267
O7	C13	1.220291
N8	N9	1.341797
N8	C11	1.332009
N8	C17	1.445812
N9	C12	1.313325
C10	C13	1.446334
C10	C12	1.420097
C10	C11	1.387828
C12	C16	1.483895
C13	C15	1.495416
C14	C18	1.392602
C14	C19	1.387895
C15	C23	1.391345
C15	C24	1.391700
C16	H29	1.089994
C16	H30	1.088438
C16	H31	1.089905
C17	H32	1.085421
C17	H33	1.086139
C17	H34	1.088170
C18	H35	1.081711
C18	C21	1.380103
C19	C22	1.384239
C19	H36	1.081176
C20	C25	1.494649
C20	C21	1.396595
C20	C22	1.392034
C21	H37	1.082414
C22	H38	1.082259
C23	C26	1.384972
C24	C27	1.382493
C24	H39	1.082097
C25	H41	1.091065
C25	H42	1.088349
C25	H40	1.091054
C26	H43	1.081187
C26	C28	1.385147
C27	C28	1.383975
C27	H44	1.080912

Solvation input


CPCM Dielectric	-0.03803911Eh
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	-2462.77349262	Eh
Nuclear Repulsion	3394.60733400	Eh
Electronic Energy	-5857.38082662	Eh
One Electron Energy	-10135.39232293	Eh
Two Electron Energy	4278.01149631	Eh
Potential Energy	-4918.61649682	Eh
Kinetic Energy	2455.84300420	Eh
Virial Ratio	2.00282204
Dispersion correction	-0.033319526	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.58418	-2.45243	-3.03661
y	-10.45743	9.84684	-0.61059
z	-13.96190	13.93535	-0.02654
μ [Debye]			7.87322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2462.77349262	Eh
Final Single Point Energy	-2462.80681215
CPCM Dielectric	-0.03803911	Eh
Nuclear Repulsion	3394.607334	Eh
Dispersion correction	-0.033319526	Eh

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