pyrithiobac-Na_CONF1_gas

Title:	pyrithiobac-Na_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429223
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_CONF1_gas
Cl	-3.944978	1.061423	-1.047324
S	0.512102	-2.005533	-0.388190
O	4.823664	0.216754	0.112832
O	1.036432	2.490318	1.576366
O	-1.260552	-0.773583	-2.869265
O	-0.775374	1.186140	-1.907832
N	2.762603	-0.753193	-0.071121
N	0.851939	0.391516	0.708590
C	-1.104098	-1.484559	0.117878
C	-1.808475	-0.533308	-0.617663
C	-1.659161	-2.037931	1.260685
C	-3.055971	-0.128616	-0.167018
C	-2.918845	-1.640447	1.680924
C	-3.620450	-0.681780	0.972145
C	1.470749	-0.623305	0.157078
C	3.514501	0.274059	0.301925
C	1.611044	1.423554	1.051601
C	2.988556	1.423162	0.879433
C	-1.217256	0.075793	-1.849342
C	5.362839	-0.942899	-0.499170
C	-0.384613	2.521407	1.626450
H	-1.096302	-2.769062	1.824077
H	-3.354914	-2.073491	2.570726
H	-4.601406	-0.362208	1.294894
H	3.606720	2.262090	1.160514
H	5.185847	-1.836924	0.099593
H	6.432187	-0.763513	-0.576134
H	4.948469	-1.107319	-1.494166
H	-0.784005	1.737247	2.270370
H	-0.821756	2.412716	0.633794
H	-0.639883	3.494970	2.036976
H	-0.838738	-0.359905	-3.635222

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	1.726692
S2	C15	1.768297
S2	C9	1.771898
O3	C16	1.323989
O3	C20	1.417763
O4	C17	1.320433
O4	C21	1.422267
O5	H32	0.967340
O5	C19	1.327990
O6	C19	1.196475
N7	C15	1.318269
N7	C16	1.326560
N8	C17	1.326273
N8	C15	1.310326
C9	C11	1.385757
C9	C10	1.393573
C10	C12	1.386760
C10	C19	1.495853
C11	C13	1.386145
C11	H22	1.081098
C12	C14	1.386477
C13	H23	1.081402
C13	C14	1.383351
C14	H24	1.081003
C16	C18	1.389450
C17	C18	1.388230
C18	H25	1.079321
C20	H27	1.087018
C20	H28	1.090300
C20	H26	1.090470
C21	H31	1.086977
C21	H30	1.090080
C21	H29	1.090437

Total SCF energy

	Value	Units
Total Energy	-1770.91928722	Eh
Nuclear Repulsion	2006.29838921	Eh
Electronic Energy	-3777.21767643	Eh
One Electron Energy	-6420.59968081	Eh
Two Electron Energy	2643.38200438	Eh
Potential Energy	-3536.98302857	Eh
Kinetic Energy	1766.06374135	Eh
Virial Ratio	2.00274936
Dispersion correction	-0.017187843	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.26571	-13.47165	-0.20594
y	-0.46579	-0.05343	-0.51922
z	7.86186	-7.48448	0.37738
μ [Debye]			1.71343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1770.91928722	Eh
Final Single Point Energy	-1770.93647507
Nuclear Repulsion	2006.29838921	Eh
Dispersion correction	-0.017187843	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License