pyrithiobac-Na_CONF6_gas

Title:	pyrithiobac-Na_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429219
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_CONF6_gas
Cl	-4.015240	0.897533	-1.005584
S	0.589186	-1.866526	-0.211623
O	4.961197	0.269068	0.046516
O	1.329737	2.563230	1.839675
O	-0.580076	0.920354	-1.856209
O	-1.624793	-0.805211	-2.825838
N	2.872432	-0.652978	-0.026417
N	1.039230	0.504667	0.905603
C	-0.990713	-1.304578	0.359707
C	-1.787428	-0.521010	-0.468247
C	-1.434874	-1.670646	1.620668
C	-3.022731	-0.096201	-0.002727
C	-2.674508	-1.242379	2.066928
C	-3.472475	-0.450415	1.258952
C	1.600210	-0.507831	0.288108
C	3.669400	0.347020	0.324509
C	1.844283	1.505200	1.235521
C	3.206908	1.487107	0.971571
C	-1.333981	-0.175611	-1.853034
C	5.433333	-0.893989	-0.614792
C	-0.076659	2.591709	2.039707
H	-0.804109	-2.284141	2.248739
H	-3.023969	-1.524699	3.050651
H	-4.440871	-0.111164	1.599443
H	3.860791	2.301037	1.245523
H	5.255823	-1.794788	-0.026584
H	6.502829	-0.746237	-0.739858
H	4.965831	-1.023615	-1.591298
H	-0.619101	2.517875	1.096536
H	-0.285671	3.549202	2.509857
H	-0.410837	1.783250	2.690733
H	-0.302296	1.098789	-2.765691

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	1.725776
S2	C15	1.765773
S2	C9	1.771520
O3	C16	1.323668
O3	C20	1.418782
O4	C17	1.322568
O4	C21	1.420836
O5	C19	1.330234
O5	H32	0.967553
O6	C19	1.194703
N7	C15	1.318538
N7	C16	1.326010
N8	C17	1.325904
N8	C15	1.311926
C9	C11	1.386112
C9	C10	1.390770
C10	C19	1.497515
C10	C12	1.386775
C11	C13	1.385371
C11	H22	1.081071
C12	C14	1.385486
C13	H23	1.081452
C13	C14	1.384480
C14	H24	1.081118
C16	C18	1.390103
C17	C18	1.388072
C18	H25	1.079396
C20	H27	1.086873
C20	H28	1.090378
C20	H26	1.090384
C21	H30	1.086977
C21	H29	1.090535
C21	H31	1.090466

Total SCF energy

	Value	Units
Total Energy	-1770.91933303	Eh
Nuclear Repulsion	1992.99687447	Eh
Electronic Energy	-3763.91620751	Eh
One Electron Energy	-6393.65471359	Eh
Two Electron Energy	2629.73850608	Eh
Potential Energy	-3536.98157948	Eh
Kinetic Energy	1766.06224645	Eh
Virial Ratio	2.00275024
Dispersion correction	-0.016781633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.96610	-14.69037	0.27573
y	2.15810	-1.65546	0.50265
z	9.47220	-8.44745	1.02475
μ [Debye]			2.98462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1770.91933303	Eh
Final Single Point Energy	-1770.93611466
Nuclear Repulsion	1992.99687447	Eh
Dispersion correction	-0.016781633	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License