pyrazolynate_CONF5_water

Title:	pyrazolynate_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376813
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_CONF5_water
Cl	1.152613	2.006988	1.998976
Cl	-4.103214	2.116105	1.074916
S	0.521806	-2.417030	0.110154
O	1.148145	-1.021592	0.785408
O	0.434335	-3.328202	1.225112
O	1.334635	-2.728190	-1.043455
O	1.693738	2.229136	-2.064030
N	3.474041	-0.985757	0.535850
N	4.440558	-0.283475	-0.072765
C	2.436121	0.607842	-0.567132
C	2.268056	-0.491424	0.259652
C	3.842481	0.676082	-0.742580
C	1.449830	1.524181	-1.098536
C	-1.079569	-1.899148	-0.356410
C	0.092198	1.614227	-0.481406
C	4.628372	1.668925	-1.516551
C	3.805383	-2.161933	1.307520
C	-1.405847	-1.818311	-1.701531
C	-2.020074	-1.661042	0.642382
C	-3.673184	-1.252256	-1.074520
C	-2.709242	-1.499587	-2.046839
C	-3.307139	-1.332161	0.271293
C	-0.147908	1.842050	0.870852
C	-1.002246	1.572437	-1.342444
C	-5.073548	-0.885079	-1.446792
C	-1.434979	2.005094	1.359181
C	-2.295295	1.723280	-0.880519
C	-2.495563	1.937526	0.472645
H	5.692969	1.523203	-1.344587
H	4.442588	1.579293	-2.586475
H	4.374584	2.688838	-1.228025
H	4.764125	-1.994763	1.788377
H	3.059965	-2.328508	2.079657
H	3.875245	-3.041369	0.670035
H	-0.673231	-2.004087	-2.474465
H	-1.762995	-1.727795	1.691116
H	-2.974961	-1.436700	-3.094050
H	-4.043177	-1.134898	1.040100
H	-0.839385	1.403507	-2.398590
H	-5.199398	-0.812533	-2.525311
H	-5.783520	-1.623775	-1.071836
H	-5.351018	0.073247	-1.005080
H	-1.601496	2.193349	2.410826
H	-3.129474	1.677688	-1.566356

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	1.729515
Cl2	C28	1.726025
S3	O4	1.671980
S3	O6	1.445104
S3	O5	1.442573
S3	C14	1.746507
O4	C11	1.345993
O7	C13	1.220095
N8	N9	1.340808
N8	C11	1.332310
N8	C17	1.445217
N9	C12	1.314191
C10	C13	1.447355
C10	C12	1.418904
C10	C11	1.385714
C12	C16	1.484046
C13	C15	1.494029
C14	C19	1.392419
C14	C18	1.386486
C15	C23	1.392177
C15	C24	1.393176
C16	H30	1.089627
C16	H29	1.088197
C16	H31	1.089898
C17	H32	1.085521
C17	H33	1.086090
C17	H34	1.088428
C18	C21	1.385518
C18	H35	1.081049
C19	H36	1.081845
C19	C22	1.379277
C20	C25	1.494799
C20	C21	1.391316
C20	C22	1.396992
C21	H37	1.082226
C22	H38	1.082464
C23	C26	1.386218
C24	C27	1.381341
C24	H39	1.081899
C25	H42	1.091095
C25	H40	1.088257
C25	H41	1.091020
C26	H43	1.081261
C26	C28	1.383962
C27	C28	1.384580
C27	H44	1.080882

Solvation input


CPCM Dielectric	-0.03807643Eh
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	-2462.77371068	Eh
Nuclear Repulsion	3390.49480731	Eh
Electronic Energy	-5853.26851799	Eh
One Electron Energy	-10127.15655098	Eh
Two Electron Energy	4273.88803299	Eh
Potential Energy	-4918.62064579	Eh
Kinetic Energy	2455.84693511	Eh
Virial Ratio	2.00282052
Dispersion correction	-0.033297229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.60507	-2.40857	-3.01364
y	-10.04341	9.64807	-0.39534
z	-13.01667	13.20174	0.18507
μ [Debye]			7.74000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2462.77371068	Eh
Final Single Point Energy	-2462.8070079
CPCM Dielectric	-0.03807643	Eh
Nuclear Repulsion	3390.49480731	Eh
Dispersion correction	-0.033297229	Eh

Report data

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