pyrithiobac-Na_CONF4_octanol

Title:	pyrithiobac-Na_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429215
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_CONF4_octanol
Cl	-2.989346	-2.221952	-2.476116
S	-0.794944	1.137848	1.161077
O	3.424538	-1.197052	0.021997
O	3.596930	3.206409	1.490499
O	-1.114416	0.624284	-2.328713
O	-3.095286	1.153600	-1.427216
N	1.493496	-0.087690	0.535353
N	1.578383	2.149075	1.287723
C	-1.293847	-0.494636	0.688841
C	-1.873778	-0.691197	-0.559740
C	-1.123566	-1.561409	1.560690
C	-2.267890	-1.971606	-0.924439
C	-1.513488	-2.832690	1.173981
C	-2.087245	-3.046158	-0.070614
C	0.958207	1.032271	0.960388
C	2.818308	-0.097224	0.435694
C	2.900820	2.127126	1.178605
C	3.599513	1.004637	0.750554
C	-2.109161	0.467933	-1.477189
C	2.630072	-2.332755	-0.306375
C	2.901046	4.373781	1.916094
H	-0.680794	-1.398896	2.534217
H	-1.374144	-3.667980	1.846903
H	-2.394460	-4.039135	-0.369661
H	4.677067	0.992313	0.669098
H	1.933662	-2.120371	-1.118229
H	2.072170	-2.700033	0.555928
H	3.331766	-3.098414	-0.628330
H	2.334604	4.197712	2.830940
H	2.227763	4.747441	1.143872
H	3.668970	5.118559	2.110147
H	-1.291859	1.372253	-2.923478

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	1.729414
S2	C15	1.767756
S2	C9	1.771134
O3	C16	1.322226
O3	C20	1.424369
O4	C21	1.424129
O4	C17	1.321627
O5	H32	0.971951
O5	C19	1.318733
O6	C19	1.202114
N7	C16	1.328589
N7	C15	1.312060
N8	C17	1.327113
N8	C15	1.318718
C9	C10	1.390651
C9	C11	1.388208
C10	C19	1.496897
C10	C12	1.388444
C11	C13	1.384824
C11	H22	1.081764
C12	C14	1.384309
C13	H23	1.081642
C13	C14	1.387005
C14	H24	1.081579
C16	C18	1.386909
C17	C18	1.389741
C18	H25	1.080699
C20	H28	1.087319
C20	H26	1.090505
C20	H27	1.090740
C21	H31	1.087225
C21	H29	1.090321
C21	H30	1.090531

Solvation input


CPCM Dielectric	-0.02942404Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1770.94037634	Eh
Nuclear Repulsion	1965.08139285	Eh
Electronic Energy	-3736.02176919	Eh
One Electron Energy	-6338.62929645	Eh
Two Electron Energy	2602.60752726	Eh
Potential Energy	-3536.92818897	Eh
Kinetic Energy	1765.98781263	Eh
Virial Ratio	2.00280442
Dispersion correction	-0.015806637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.32443	-15.86950	1.45493
y	2.50505	-3.62554	-1.12049
z	9.23744	-8.93232	0.30512
μ [Debye]			4.73171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1770.94037634	Eh
Final Single Point Energy	-1770.95618298
CPCM Dielectric	-0.02942404	Eh
Nuclear Repulsion	1965.08139285	Eh
Dispersion correction	-0.015806637	Eh

Report data

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