pyrazolynate_CONF55_water

Title:	pyrazolynate_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376812
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_CONF55_water
Cl	1.739417	1.761561	2.344111
Cl	-2.946136	4.279654	1.828734
S	-1.208705	-0.528956	-0.598906
O	0.042606	-0.459297	0.508445
O	-0.719702	0.027325	-1.837836
O	-2.289832	0.084354	0.128678
O	2.542952	2.474917	-1.493171
N	1.988228	-1.708184	0.136123
N	3.218764	-1.573317	-0.381812
C	2.121393	0.380502	-0.543467
C	1.303606	-0.569142	0.051293
C	3.317688	-0.333024	-0.806247
C	1.853702	1.785690	-0.761642
C	-1.441817	-2.251281	-0.766715
C	0.676487	2.403146	-0.072266
C	4.561540	0.157923	-1.449537
C	1.580051	-2.976941	0.695390
C	-0.836241	-2.912976	-1.827827
C	-2.179277	-2.932896	0.194788
C	-1.712335	-5.000121	-0.974004
C	-0.977798	-4.285757	-1.919152
C	-2.306096	-4.304245	0.080368
C	0.523047	2.426180	1.309749
C	-0.296563	3.020830	-0.851082
C	-1.886496	-6.479212	-1.104598
C	-0.582043	3.007247	1.907702
C	-1.416679	3.598442	-0.281561
C	-1.550756	3.574985	1.096821
H	4.383671	0.445390	-2.485802
H	4.959969	1.032076	-0.934599
H	5.323280	-0.619394	-1.440377
H	2.368260	-3.341145	1.349133
H	0.675496	-2.852733	1.281761
H	1.402854	-3.705241	-0.092945
H	-0.258903	-2.381034	-2.571615
H	-2.646438	-2.415366	1.021928
H	-0.506020	-4.809303	-2.740729
H	-2.879179	-4.844019	0.823332
H	-0.187667	3.032819	-1.927530
H	-2.031311	-6.952725	-0.134718
H	-2.766057	-6.704903	-1.711082
H	-1.029539	-6.941537	-1.592166
H	-0.679567	3.019490	2.984351
H	-2.171458	4.055813	-0.905475

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	1.729503
Cl2	C28	1.726077
S3	O6	1.440265
S3	O5	1.443440
S3	C14	1.746111
S3	O4	1.672381
O4	C11	1.345799
O7	C13	1.218702
N8	C17	1.445383
N8	N9	1.341888
N8	C11	1.331661
N9	C12	1.314632
C10	C12	1.417496
C10	C13	1.447001
C10	C11	1.387205
C12	C16	1.483920
C13	C15	1.497440
C14	C19	1.390300
C14	C18	1.389432
C15	C24	1.391012
C15	C23	1.390698
C16	H29	1.090009
C16	H30	1.089977
C16	H31	1.088372
C17	H32	1.086875
C17	H33	1.085117
C17	H34	1.087792
C18	C21	1.383079
C18	H35	1.081435
C19	H36	1.081775
C19	C22	1.381945
C20	C25	1.495024
C20	C22	1.395885
C20	C21	1.393975
C21	H37	1.082434
C22	H38	1.082486
C23	C26	1.384345
C24	H39	1.082008
C24	C27	1.382986
C25	H40	1.088969
C25	H41	1.091965
C25	H42	1.088964
C26	H43	1.081126
C26	C28	1.385012
C27	H44	1.080809
C27	C28	1.385086

Solvation input


CPCM Dielectric	-0.04184001Eh
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	-2462.77546605	Eh
Nuclear Repulsion	3316.64244845	Eh
Electronic Energy	-5779.41791450	Eh
One Electron Energy	-9980.78760936	Eh
Two Electron Energy	4201.36969485	Eh
Potential Energy	-4918.62337290	Eh
Kinetic Energy	2455.84790685	Eh
Virial Ratio	2.00282084
Dispersion correction	-0.030379344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.45644	-6.74281	-1.28636
y	-40.25981	35.51882	-4.74099
z	-14.16031	14.56771	0.40741
μ [Debye]			12.52921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2462.77546605	Eh
Final Single Point Energy	-2462.80584539
CPCM Dielectric	-0.04184001	Eh
Nuclear Repulsion	3316.64244845	Eh
Dispersion correction	-0.030379344	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License