thiophanate_CONF80_gas

Title:	thiophanate_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396561
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N4O4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
thiophanate_CONF80_gas
S	3.605847	-2.036764	-0.769681
S	-1.036429	-0.712054	-2.395853
O	2.581780	2.563045	-0.294765
O	-2.537365	2.920927	0.255866
O	0.810655	1.379264	0.417217
O	-2.416334	1.091226	1.557689
N	1.214537	-1.276647	0.216777
N	-1.495567	-1.056234	0.196679
N	2.745970	0.364544	-0.275203
N	-2.064300	0.997628	-0.705878
C	0.491348	-2.470820	0.207556
C	-0.906654	-2.345137	0.189653
C	1.050762	-3.742326	0.253448
C	-1.713172	-3.467227	0.215325
C	0.228632	-4.858779	0.272748
C	-1.149965	-4.732689	0.255449
C	2.438754	-0.996977	-0.246048
C	-1.550738	-0.274278	-0.894424
C	1.941419	1.438880	-0.013839
C	-2.343323	1.628720	0.478810
C	1.887065	3.795019	-0.063327
C	-2.893688	3.740862	1.374435
C	1.910987	4.207796	1.391881
C	-4.367980	3.656865	1.701626
H	2.122032	-3.858058	0.274242
H	-2.787177	-3.339189	0.186785
H	0.660144	-0.459315	0.459519
H	-1.876359	-0.689526	1.063045
H	0.682198	-5.840285	0.306956
H	-1.783422	-5.608832	0.267817
H	3.672118	0.548282	-0.632442
H	-2.039981	1.559756	-1.543462
H	0.863033	3.721900	-0.433335
H	2.417870	4.519194	-0.679204
H	-2.625412	4.749532	1.063084
H	-2.283110	3.479264	2.239425
H	1.347216	3.518707	2.018046
H	2.930597	4.272167	1.770395
H	1.457957	5.194703	1.491512
H	-4.981210	3.909729	0.837319
H	-4.648232	2.665736	2.053243
H	-4.602361	4.367459	2.494623

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C17	1.648470
S2	C18	1.646345
O3	C19	1.323907
O3	C21	1.433162
O4	C22	1.431941
O4	C20	1.325577
O5	C19	1.211607
O6	C20	1.207564
N7	H27	1.017009
N7	C17	1.338331
N7	C11	1.396115
N8	H28	1.014922
N8	C18	1.343505
N8	C12	1.417088
N9	H31	1.009519
N9	C17	1.396056
N9	C19	1.367410
N10	C18	1.384572
N10	C20	1.370991
N10	H32	1.009022
C11	C13	1.389884
C11	C12	1.403754
C12	C14	1.382106
C13	C15	1.386628
C13	H25	1.077704
C14	C16	1.385715
C14	H26	1.081987
C15	H29	1.081779
C15	C16	1.384459
C16	H30	1.081225
C21	H34	1.088801
C21	H33	1.091281
C21	C23	1.512808
C22	C24	1.512497
C22	H36	1.090618
C22	H35	1.089186
C23	H38	1.089505
C23	H39	1.090481
C23	H37	1.088469
C24	H42	1.090286
C24	H41	1.088353
C24	H40	1.089503

Total SCF energy

	Value	Units
Total Energy	-1860.83344724	Eh
Nuclear Repulsion	2496.23209332	Eh
Electronic Energy	-4357.06554056	Eh
One Electron Energy	-7517.05697462	Eh
Two Electron Energy	3159.99143407	Eh
Potential Energy	-3716.01005058	Eh
Kinetic Energy	1855.17660333	Eh
Virial Ratio	2.00304922
Dispersion correction	-0.023058808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.47971	9.44488	-1.03483
y	21.71160	-19.23271	2.47889
z	12.69994	-11.35306	1.34688
μ [Debye]			7.63802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83344724	Eh
Final Single Point Energy	-1860.85650605
Nuclear Repulsion	2496.23209332	Eh
Dispersion correction	-0.023058808	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License