thiophanate_CONF191_gas

Title:	thiophanate_CONF191_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396581
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_CONF191_gas
S	3.219669	-1.604913	1.753426
S	-2.996654	-1.524241	-1.913262
O	2.716251	2.650755	-0.309285
O	-2.649359	2.709998	0.218614
O	1.109472	1.286827	-1.079039
O	-1.235078	1.286085	1.224086
N	1.323817	-1.206362	-0.095971
N	-1.354164	-1.191410	0.168400
N	2.728685	0.554513	0.372815
N	-2.648918	0.611215	-0.452731
C	0.680234	-2.452196	0.008287
C	-0.715539	-2.443495	0.069737
C	1.364096	-3.659882	-0.018303
C	-1.418968	-3.638647	0.083244
C	0.655434	-4.847886	0.004109
C	-0.731763	-4.838815	0.048470
C	2.362252	-0.764008	0.623836
C	-2.281183	-0.710983	-0.671387
C	2.091371	1.487595	-0.401985
C	-2.093463	1.522915	0.406675
C	2.177680	3.741209	-1.066337
C	-2.184947	3.784496	1.043065
C	3.045603	4.948860	-0.812103
C	-2.955902	5.022924	0.656632
H	2.442539	-3.662600	-0.064452
H	-2.498028	-3.620347	0.123723
H	0.887836	-0.525991	-0.713919
H	-0.986626	-0.539826	0.857280
H	1.191818	-5.786648	-0.022291
H	-1.281681	-5.769897	0.060976
H	3.525365	0.853470	0.915395
H	-3.350704	0.937662	-1.100254
H	1.145893	3.926645	-0.758783
H	2.162301	3.482699	-2.126935
H	-1.111986	3.924975	0.892213
H	-2.338224	3.536877	2.095428
H	2.655346	5.798342	-1.371926
H	3.057006	5.220331	0.242942
H	4.072066	4.780015	-1.135339
H	-2.621681	5.861662	1.266606
H	-2.797253	5.285078	-0.388870
H	-4.025366	4.896682	0.821135

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	1.648714
S2	C18	1.647890
O3	C19	1.323635
O3	C21	1.432577
O4	C20	1.324218
O4	C22	1.431763
O5	C19	1.209477
O6	C20	1.208749
N7	C11	1.406119
N7	H27	1.017273
N7	C17	1.338711
N8	C12	1.409004
N8	H28	1.016957
N8	C18	1.339932
N9	C17	1.391324
N9	H31	1.009191
N9	C19	1.370083
N10	H32	1.009137
N10	C18	1.389693
N10	C20	1.370513
C11	C13	1.388121
C11	C12	1.397152
C12	C14	1.386861
C13	C15	1.383495
C13	H25	1.079433
C14	H26	1.079974
C14	C16	1.383424
C15	H29	1.081517
C15	C16	1.387936
C16	H30	1.081425
C21	C23	1.508757
C21	H34	1.091756
C21	H33	1.092502
C22	H35	1.092582
C22	H36	1.091914
C22	C24	1.509108
C23	H38	1.089471
C23	H37	1.089643
C23	H39	1.089319
C24	H41	1.089481
C24	H42	1.089381
C24	H40	1.089612

Total SCF energy

	Value	Units
Total Energy	-1860.83440284	Eh
Nuclear Repulsion	2443.37007067	Eh
Electronic Energy	-4304.20447351	Eh
One Electron Energy	-7411.01472255	Eh
Two Electron Energy	3106.81024904	Eh
Potential Energy	-3716.01429410	Eh
Kinetic Energy	1855.17989126	Eh
Virial Ratio	2.00304796
Dispersion correction	-0.021177183	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20462	0.17007	-0.03454
y	26.85073	-24.12255	2.72818
z	-0.14450	0.14726	0.00276
μ [Debye]			6.93505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83440284	Eh
Final Single Point Energy	-1860.85558002
Nuclear Repulsion	2443.37007067	Eh
Dispersion correction	-0.021177183	Eh

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