pyrithiobac-Na_CONF3_water

Title:	pyrithiobac-Na_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429211
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11ClN2O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
pyrithiobac-Na_CONF3_water
Cl	-2.885649	-2.176202	-2.520154
S	-0.809337	1.061803	1.291638
O	3.419922	-1.153203	-0.054135
O	3.538753	3.240758	1.440318
O	-0.740837	0.701137	-2.038016
O	-2.911947	1.082752	-1.639629
N	1.477069	-0.103902	0.553825
N	1.535173	2.134487	1.312719
C	-1.320743	-0.548284	0.763078
C	-1.819009	-0.710394	-0.525943
C	-1.282153	-1.619780	1.643384
C	-2.270231	-1.962496	-0.918502
C	-1.725579	-2.865050	1.227380
C	-2.221263	-3.043836	-0.054739
C	0.932205	1.001423	1.006472
C	2.796164	-0.074217	0.394122
C	2.852502	2.146591	1.148733
C	3.559694	1.046280	0.682707
C	-1.899371	0.458709	-1.455958
C	2.651011	-2.311487	-0.370360
C	2.839789	4.393698	1.903004
H	-0.904219	-1.481985	2.647162
H	-1.689235	-3.706096	1.905838
H	-2.569316	-4.015472	-0.376934
H	4.632322	1.062606	0.554363
H	1.934309	-2.114926	-1.167553
H	2.122905	-2.697298	0.501226
H	3.367475	-3.054536	-0.709929
H	3.601714	5.150257	2.069572
H	2.317154	4.201487	2.839496
H	2.129985	4.759636	1.161452
H	-0.807051	1.472468	-2.625915

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	C12	1.729075
S2	C15	1.765767
S2	C9	1.770111
O3	C16	1.324469
O3	C20	1.425778
O4	C21	1.425447
O4	C17	1.324071
O5	C19	1.319001
O5	H32	0.972091
O6	C19	1.203526
N7	C16	1.329059
N7	C15	1.312825
N8	C17	1.327552
N8	C15	1.319542
C9	C10	1.391447
C9	C11	1.387275
C10	C19	1.496057
C10	C12	1.387611
C11	C13	1.385779
C11	H22	1.081384
C12	C14	1.384840
C13	H23	1.081196
C13	C14	1.386180
C14	H24	1.081216
C16	C18	1.386280
C17	C18	1.388519
C18	H25	1.080402
C20	H28	1.086623
C20	H26	1.089869
C20	H27	1.089683
C21	H29	1.086580
C21	H30	1.089546
C21	H31	1.089785

Solvation input


CPCM Dielectric	-0.03542814Eh
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	-1770.93566118	Eh
Nuclear Repulsion	1971.29804026	Eh
Electronic Energy	-3742.23370143	Eh
One Electron Energy	-6351.22735572	Eh
Two Electron Energy	2608.99365429	Eh
Potential Energy	-3536.91480455	Eh
Kinetic Energy	1765.97914337	Eh
Virial Ratio	2.00280667
Dispersion correction	-0.015885195	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.72096	-15.23441	1.48655
y	2.62356	-3.76454	-1.14098
z	9.31967	-8.80597	0.51369
μ [Debye]			4.93890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1770.93566118	Eh
Final Single Point Energy	-1770.95154637
CPCM Dielectric	-0.03542814	Eh
Nuclear Repulsion	1971.29804026	Eh
Dispersion correction	-0.015885195	Eh

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